Macs in Chemistry

Insanely Great Science

Green solvents app updated


The Green Solvents app has been updated.

You can read the full story behind the app in this blog post.

There are now over 400 apps in the MobileScience database.


Chemistry Keyboard updated


The Chemistry Keyboard is a specialised Keyboard Extension for anyone who needs to enter chemical formulae. The latest update brings compatibility with iOS10 and a tidied up UI.


There is also a Math keyboard and a Science keyboard


m/z EPA CompTox


m/z EPA CompTox is a new app on the Appstore. It allows you to search chemical structure by exact mass (m/z) in EPA CompTox structures. Instant search in a database of more than 700,000 structures. This joins the increasing number of chemistry apps for mobile devices

For more information about chemistry on mobile devices here is the meeting report for the Chemistry on Mobile Devices: Create, Compute, Collaborate conference that was held 7 September 2016 in Cambridge UK. Organized by RSC CICAG.


Chemistry on Mobile Devices: Create, Compute, Collaborate: Meeting Report


Here is the meeting report for the Chemistry on Mobile Devices: Create, Compute, Collaborate conference that was held yesterday. Organized by RSC CICAG.

Mobile devices are now ubiquitous, there are now estimated to be over two billion SMART phones and tablets in use globally. Each with the computing power to handle most of a chemists needs. The aim of the meeting was to look at the many ways that mobile devices could become the chemist’s essential companion. From searching and consuming content, to performing computational calculations and providing interactive visualizations. From electronic notebooks to devices accessing Cloud based resources.

Nice of Apple to chose to release the iPhone 7 after the meeting :-)


EduChemVR at Chemistry on mobile devices


Jonas Boström from EduChemVR will be speaking at the Chemistry on Mobile Devices Meeting organised by RSC Chemical Information and Computer Applications Group, 7 September 2016 10:00-16:30, Cambridge, United Kingdom

Our vision is to educate and make chemistry the coolest and most fun subject to learn, and introduce a new way to learn chemistry (and biology) using virtual reality on smartphones…We aim to take a lead in digitalizing life science education by gamification. With EduChemVR apps, teachers can take students on virtual tours to explore small and large molecules.

He has also agreed to give demos at the “poster” session which should be fun.


Orange NMR update


Orange NMR has been updated.

Orange NMR is an App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly). The number of heavy atoms in structure to predict for free is restricted to 12 atoms. This restriction can be removed by purchasing additional licenses.

  • Instantly re-calculate spectrum while changing structure;
  • Predicted spectra stored in iCloud and synchronised among all iOS devices and Mac version (;
  • Email PDF report;
  • Zoom in spectrum;
  • Zoom in structure (important for iPhone users);
  • Option to display chemical shift values on structure;
  • Simple clean interface.

The prediction algorithm is derived by: K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, A. J. Williams, Chemom. Intell. Lab. Syst. 2009, 97, 91

What's New in Version 2.4 More accurate 3J H-H couplings prediction.

There are many more science apps for mobile devices here.

Chemistry on Mobile Devices Meeting


WebMo and Molecule World Updates


A couple of updates.

Molecule World.

What's New in Version 3.0

  • Download individual structures and entire collections of molecules to support teaching activities
  • Lock a chain to prevent changes in appearance
  • Performance improvements make rendering faster and improve behavior with larger structures

WebMO: Molecular Editor, Viewer, and Computational Chemistry Interface

What's New in Version 1.6.2

  • WebMO 17 compatibility
  • Bugfixes to molecular mechanics cleanup
  • Improved rendering of atom labels
  • Resolved issues when connecting to WebMO via Safari hotlink

Chemistry on Mobile Devices Meeting


Chemistry on Mobile Devices: Create, Compute, Collaborate


A few more details on the Chemistry on Mobile Devices Meeting organised by RSC Chemical Information and Computer Applications Group,

7 September 2016 10:00-16:30, Cambridge, United Kingdom

The presentation agenda is now complete but there will be time set aside for poster/demonstrations of apps. If you want to demo your app simply sign up as a delegate and let us know you would like to demo.

Looks like it should be an interesting meeting with couple of “first disclosures” already in place.


Scrivener for iOS is now available


I see the iOS version of the very popular writing software package Scrivener is now available.

It looks like you need to updated version (2.8) of the desktop version for synching.

Tailor-made for creating long manuscripts, Scrivener banishes page fright by allowing you to compose your text in any order, in sections as large or small as you like. Got a great idea but don’t know where it fits? Write when inspiration strikes and find its place later. Grow your manuscript organically, idea by idea. Whether you plan or plunge, Scrivener works your way: meticulously outline every last detail first, or hammer out a complete draft and restructure later. Or do a bit of both. All text sections in Scrivener are fully integrated with its outlining tools, so working with an overview of your manuscript is only ever a click away, and turning Chapter Four into Chapter One is as simple as drag and drop.


WolframAlpha updated


WolframAlpha has been updated to version 1.7.2.

Wolfram|Alpha. Building on 25 years of development led by Stephen Wolfram, Wolfram|Alpha has rapidly become the world's definitive source for instant expert knowledge and computation. Across thousands of domains--with more continually added--Wolfram|Alpha uses its vast collection of algorithms and data to compute answers and generate reports for you. Parts of Wolfram|Alpha are used in the Apple Siri Assistant; this app gives you access to the full power of the Wolfram|Alpha computational knowledge engine.


Online tools improving HIV and hepatitis healthcare


The news section on the University of Liverpool site highlights two apps that provide a guide to interactions that may occur between different hepatitis or HIV drugs and over 600 co-medications that a patient may be prescribed, as well as recreational drugs and herbals.

Liverpool HIV iChart and Liverpool HEP iChart are available for free download.


Orange NMR Updated


Orange NMR has been updated, with more accurate 4J HH couplings prediction and improvements to the peaks table.

Orange NMR is an App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly).

There are an increasing number of spectroscopy application available for mobile devices.


Wolfram|Alpha updated


Version 1.7.0 of Wolfram|Alpha has been released.

No real details on update other than "bug fixes".

Wolfram|Alpha. Building on 25 years of development led by Stephen Wolfram, Wolfram|Alpha has rapidly become the world's definitive source for instant expert knowledge and computation. Across thousands of domains--with more continually added--Wolfram|Alpha uses its vast collection of algorithms and data to compute answers and generate reports for you.


Top ten upvoted apps on the mobile science site


The top 10 upvoted apps on the Mobile Science website are:-

ChemDoodle Mobile

Draw chemical structures. View 3D. Generate IUPAC names. Calculate properties. Simulate NMR. ChemDoodle Mobile! NOTE: ChemDoodle® Mobile is accessed with your ChemDoodle account that is provided to you for free when you purchase ChemDoodle desktop. You can use the Guest account to access this app without purchasing ChemDoodle, but you will not be able to save your chemistry drawings and some features may be restricted.

Medicinal Chemistry Toolkit

The Medicinal Chemistry Toolkit app is a suite of resources to support the day to day work of a medicinal chemist. Based on the experiences of medicinal chemistry experts, we developed otherwise difficult-to-access tools in a portable format for use in meetings, on the move and in the lab. The app is optimised for iPad and contains calculator functions designed to ease the process of calculating values of: Cheng-Prusoff; Dose to man; Gibbs free energy to binding constant; Maximum absorbable dose calculator; Potency shift due to plasma protein binding.


Elemental from Dotmatics the FREE Chemistry Sketch Utility Elemental is now a Universal App that support iPad, iPhone and iPod Touch. Elemental is the Dotmatics chemistry sketch utility provided at no charge within many Dotmatics products. We are happy to provide this as a FREE app on the iTunes store.


Wolfram|Alpha. Building on 25 years of development led by Stephen Wolfram, Wolfram|Alpha has rapidly become the world's definitive source for instant expert knowledge and computation.

Papers 3 for iOS

Papers is your personal library of research. Find, read, organize, sync your research papers -- anytime, anywhere!


Use ElementalDB to sketch and search within the 1.2M compound ChEMBL dataset. Searching, property calculation and depiction is done from the stored 2D co-ordinates from ChEMBL within the app on your device not via a web service

Developing iOS 7 Apps for iPhone and iPad

Download Free Content from Stanford on iTunes Updated for iOS 7. Tools and APIs required to build applications for the iPhone and iPad platform using the iOS SDK. User interface designs for mobile devices and unique user interactions using multi-touch technologies.

Findings - Lab Notebook

Findings is your lab notebook, reinvented. When running experiments, it is crucial to keep track of what one is doing, to be able to later reproduce the results, assemble and publish them. This is what lab notebooks are for. With Findings, your lab notebook is always with you and always up to date, be it on the field, at the bench, or at a conference. Findings for iOS is even more powerful when used in combination with Findings for Mac.

Open Drug Discovery Teams

Open Drug Discovery Teams (ODDT) provides a magazine-style interface to collated information on a range of topics, primarily regarding research into cures for rare and neglected diseases.

Approved Drugs App

The Approved Drugs app contains over a thousand chemical structures and names of small molecule drugs approved by the US Food & Drug Administration (FDA). Structures and names can be browsed in a list, searched by name, filtered by structural features, and ranked by similarity to a user-drawn structure.


Parkinson disease mobile data collected using ResearchKit


ResearchKit is an open-source framework that allows researchers and developers to create powerful apps for medical research.

The Parkinson app is one of the first five apps built using ResearchKit.

mPower is a unique iPhone application that uses a mix of surveys and tasks that activate phone sensors to collect and track health and symptoms of Parkinson Disease (PD) progression - like dexterity, balance or gait. The goal of this app is to learn more about the variations of PD, and to improve the way we describe these variations and to learn how mobile devices and sensors can help us to measure PD and its progression to ultimately improve the quality of life for people with PD.

The initial results have now been published Scientific Data 3, Article number: 160011 (2016) ​DOI, with around 15,000 people contributed data to the study.


Electronic Lab Notebooks for iOS


I've just finished updating the Mobile Science site there are now over 400 entries covering all areas of science. The latest entry is Notelus an electronic lab notebook (ELN). ELNs seem to be increasingly popular, and having access to your notebook on a mobile device that you can carry into the lab/library etc. is very attractive.

There are a selection of ELNs for iOS, some also have desktop versions, whilst there are other systems that are web-based and can be accessed from most devices.




iSpartan has been updated.

What's New in Version 1.4.6 Improved stability for iOS9 for Spartan'14 Parallel Suite (Serve)r users Enhanced charge labels in Sketch mode Increased electrostatic potential surfaces integrity

iSpartan is a versatile app for molecular modeling on the iPad, iPhone, and iPod Touch. The app allows any chemist fast and easy access to computational methods that have proven reliable for a large range of molecules.



Scientific Keyboards for iOS


When Apple introduced iOS8 one of the features that perhaps didn't grab the headlines was that it allowed you to install third-party keyboard apps from other developers. Whilst the early examples seemed to do little more than change keyboard colour more recent ones have introduced novel features and discipline specific keys. There are three keyboards in the mobile science database.

Chemistry Keyboard The Chemistry Keyboard is a specialized Keyboard Extension for anyone who needs to enter chemical formulae. Allows you to add those nice superscript or subscript 2s. Or a proper arrow glyph, or a triple bond?

The Math Keyboard The Math Keyboard is the ideal keyboard for typing Math and Scientific characters.

SciKey - Scientific Keyboard SciKey is a Scientific Keyboard that brings you the essential scientific characters for your iPad, iPhone, and iPod touch. Now fully customizable, with more than 3,000 characters to choose from, to build your perfect keyboard (requires in-app purchase). It includes Greek and Latin letters, mathematical symbols, emoji and much more missing from the standard iOS keyboard. It also works for text snippets


Findings LabNotebook Updated


New in version 1.3 of Findings

  • Support for iPad.
  • Support for landscape orientation on all iOS devices, & improved layout for all screen sizes.
  • Support for iOS 9 multitasking enhancements for iPad (Split Screen and Slide Over).
  • Export Findings archive via the Share button.
  • Import of Findings archive from other applications (Mail, iCloud Drive, Dropbox, etc.). Like on Mac, you can select which document to add or merge.
  • Significant improvements to the protocol browser (p<0.001): relevant science fields and separation of your protocols, protocols from others and Findings example.
  • Create a new experiment directly from a protocol
  • Support for 3D Touch on application icon, with shortcut items to show your experiments, the protocol browser, or a new experiment.

We also improved a lot of things in version 1.3:

  • Clearer requests to enable notifications (for timers).
  • Nicer-looking superscript & subscript.
  • Easier selection of subfield in protocol metadata editor.
  • Message to the user when an attachment does not support Quicklook & cannot be previewed on iOS.
  • More options for troubleshooting sync under the 'Advanced' section in the settings, including manual sync trigger, Dropbox cache reset, Dropbox file removal, and sync diagnostic logs.
  • Completed experiments are automatically marked as ongoing when adding new content for current or future days.
  • Example protocols that come with the app are now read-only.
  • Tweaks to the app icons, in particular adding missing assets for 3x resolution on iPhone 6S+.
  • Allows navigation back to last day of an experiment after moving to today, by having the 'Today' button become 'Last Edit'.
  • Creating a new experiment uses a clearer 'Create' button instead of the potentially confusing 'Save'.
  • Experiment and protocol deletion now possible in the metadata editor ('i' button).
  • Protocol creation possible from any screen of the protocol browser (previously, it was only possible from within a subfield).
  • Sharing via AirDrop.
  • Full-fledge protocol browser to select a protocol to add to an experiment.
  • Watch: start countdown timer immediately when adding via the Watch app.
  • Watch: dismissing iPhone alert when timer is stopped on Watch app.
  • Watch: clearer accessibility labels on Watch app.

We also fixed a lot of small annoyances and bugs:

  • Hiding the irrelevant calendar icon when editing protocols.
  • Table display bugs and truncation in document view.
  • List numbering wrongly interrupted by table.
  • Update completed state of paragraphs after reordering.
  • Actually query start date when duplicating an experiment.
  • Correctly displaying experiments pending completion under the 'Ongoing' tab when selecting an experiment to duplicate.
  • Missing information in diagnostic section of pre-filled feedback emails.
  • Using the correct tint color in the various protocol-related views.
  • Insertion of picture below selected paragraph when using the paragraph toolbar.
  • Keyboard hiding modal menu for changing note type.
  • Extraneous space in support button.
  • Removing unused options wrongly displayed for Findings in the Settings app.
  • Icon missing or incorrect icon when using swipe-to-right to toggle the completion state of a paragraph in the experiment editor.
  • Displaying multi-line text in the metadata editor screen.
  • For a paragraph added on Mac, a timer could only be added after "deleting" a (non-existing) timer.
  • Attachments not duplicated when duplicating an experiment.
  • Correctly displaying styled text (bold, italics, etc.) in bullet-list paragraphs.
  • Watch: unreliable notification when starting timer from Watch app.
  • Watch: glance update after updating experiment progress or timer in the Watch app.


PolyPharma Updated


PolyPharma has been updated, it uses structure activity relationships to view predicted activities against biological targets, physical properties, and off-targets to avoid. Calculations are done using Bayesian models and other kinds of calculations that are performed on the device. There is more detailed information here. The latest update includes toxicity models from EPA Tox21 dataset measurements.


There are many more iOS apps for science on the mobile science site.


Shinobicontrols iOS charting


I've just been sent a link to an advanced charting kit for mobile devices Shinobicontrols if you are developing an iOS app that requires plots or charts this may be a useful addition.

If you are looking for a graphing toolkit for both iOS and MacOS then it might be worth looking at the tools from VVI


PolyPharma app updated


The iOS app PolyPharma has been updated. PolyPharma uses structure activity relationships to view predicted activities against biological targets, physical properties, and off-targets to avoid. Calculations are done using Bayesian models and other kinds of calculations that are performed on the device.

More details are available in this presentation.


Orange NMR Updated


Orange NMR the iOS app to predict 13C and 1H NMR spectra has been updated, just draw a structure to see its spectrum.

What's New in Version 2.2

iOS 9 multitasking supported.

Optional calculation of MF, MW, Monoisotopic Mass and Elemental Composition added.

Ability to show terminal and all carbons on structure added.

Some minor bugs fixed.


Wolfram Alpha has been updated


Wolfram Alpha has been updated.

Wolfram|Alpha. Building on 25 years of development led by Stephen Wolfram, Wolfram|Alpha has rapidly become the world's definitive source for instant expert knowledge and computation.


Papers 3 for iPhone and iPad, now available for free!


As of today, Papers for iPhone and iPad is available for free! Full functionality, no in-app purchases or small print.

Awesome news.


iOS versions in use


Developers often ask me about the versions of operating systems that are used to access the site so I keep an occasional eye on the analytics.

Looking at iOS I notice that version 9 is now appearing at just over 6% of the visitors. Version 8 accounts for around 92% with an occasional visitor still using versions 5-7. Just in case the site visitors are not representative I thought I'd check on the Mixpanel site, they also show >90% using iOS 8 as shown below.

The lack of fragmentation in iOS adoption makes it easy for developers to decide on which version of the operating system they need to support.




Scientific application for iOS are getting more and more sophisticated, PolyPharma is a new application for looking at Structure-activity generated by a wide selection of predictive Bayesian models.


The results are then displayed using a variety of visualisation methods, a "radar plot", molecules coloured , using the "doppler" signature (blue = low, white = intermediate, red = high) indicating which parts of the molecule contribute most to the predicted activity/property. The activity in all models can be displayed


and the structure activity in a selected model explored using the "honeycomb" display. For each of the targets within the profile, the app stores a selection of representative molecules from the training set that was used to build the Bayesian model. These are shown as a series of thumbnail summaries using the honeycomb-style clustering layout, with the current molecule at the centre, the is support for gestures allowing the user to "pinch" or "sweep" to zoom in or browse.



Periodic Table apps


I notice that the Royal Society of Chemistry have just added another mobile app, the Periodic Table is based on the Periodic table on the RSC website and contains lots of interesting facts about the elements.


There are actually a few other Periodic Table apps, including Molar, EleMints, Periodic Table of the Elements, Merck PTE HD, The Chemical Touch, The Elements and my favourite The Elements in Action.

The Elements in Action has videos describing the elements, so if you have ever wanted to know what happens when rubidium is dropped into water this is the app for you, bear in mind however it is a 557MB app.


SPRESImobile updated


SPRESImobile has been updated.

SPRESImobile provides you with a powerful and convenient way to access ChemReact, containing around 410,000 chemical reactions and related references. InfoChem created ChemReact for chemists who need information about effective reaction transformations. We achieved this by selecting representative examples of each reaction type from the larger SPRESI data collection of 1974-2001

New in Version 2.3 Updated for iOS8. 64-bit version

New in Version 2.2

NAME REACTION SEARCH: After registration users see a new button for name reaction searches in the reaction search form. Furthermore, all users (including those not registered) will see a new hyperlink with the Name Reaction in the reaction hit list, when named reactions are hits for a reaction search. This hyperlink allows users to retrieve all reactions assigned to the specific mechanism.

New in Version 2.0

REACTION SEARCH: Users are now able to perform a range of reaction searches, such as exact, substructure, similar and all-in-one within the new reaction search page

REACTION EDITOR: The MMDS structure editor by Molecular Materials Informatics has been modified to enable intuitive and easy reaction query submission.

INFO FOR SPRESIweb CREDENTIALS OWNERS: SPRESImobile users who own credentials for the SPRESIweb application containing now over 11.8 million molecules (5.4 million abstracted from the literature and 6.4 million from catalogs) and 4.2 million reactions, are now informed about the database they are searching via a short notice visible at the bottom of the SPRESImobile homepage.

There are now nearly 400 science apps on the Mobile Science website.


Mobile Science Applications


I was tidying up a couple of things on the Mobile Science site and I thought I'd just give a mention to the top 5 most upvoted applications.

1, ChemDoodle Mobile
2. Elemental
3. WolframAlpha
4. Medicinal Chemistry Toolkit
5. Papers 3 for iOS

All worth having a look at.


Point-of-care quantification of blood-borne filarial parasites with a mobile phone microscope


There is a very interesting publication in the latest issue of Science, Point-of-care quantification of blood-borne filarial parasites with a mobile phone microscope DOI describing the use of a smart phone to captures and analyzes videos of microfilarial motion in whole blood.

Parasitic worms are a major health hazard in many parts of the developing world and the drugs used to treat the disease can have serious side-effects so it is important to restrict the medicines to the appropriate patients. Researchers had previously tried developing ways to test blood for antibodies or to stain the parasites for easier identification under a microscope, but the techniques were never fast, cheap, or effective enough.

Instead they use a mobile phone microscope that uses motion—the “wriggling” motion of individual microfilariae—instead of molecular markers or stained morphology to count microfilariae in whole blood. This means that the results are available in minutes as opposed to many hours or days.


The technology uses an unmodified iPhone and readily available components, at the moment the devices are built by hand. Analysis is carried by a custom iPhone app that controls operation of the mobile phone microscope and enable one-touch counting of L. loa microfilariae in whole blood. All source code is available on GitHub. cellscope

Collaborations with the CellScope developers at UC Berkeley mean this technology is now being applied to many other applications

How CellScope Loa Works


Mobile Science Updates


Orange NMR has been updated 1H NMR prediction (12 atoms restriction) added.
Allow to draw structures with S, F, Cl and Br.
13C NMR prediction accuracy improved.

ElementalDB has been updated to version 2.1 to fix a bug to improve display under iOS8. ElementalDB is a really impressive demonstration of the computational abilities of an iPad, allowing chemical structure based searching of the 1.4 million structures within ChEMBL. There is a review of ElementalDB here.

iSpartan a interesting tool for molecular modelling under iOS has been updated.
Now 64-bit enabled.
Improved performance of graphics surface code
iOS 7 improvements for Save, Search by Name, and Sketch palette
Improved notification for job errors when using the Spartan Server feature


Protein-Ligand Interaction Profiler


Whilst this is not a Mac application I thought I'd mention it since it seems a very nice implementation.

The Protein-Ligand Interaction Profiler (PLIP) is a web service and command line tool for fully automated characterization of non-covalent interactions between proteins and ligands in 3D structures.

You can either upload a PDB format file or use the search facility to use a PDB by protein, ligand or enzyme-commission number. You can combine multiple search terms to be more specific (AND search).

I used the PDB code 3EQB, the software correctly identified two ligands, ATP and the more interesting ligand CHEMBL485945.

You can view the results using the embedded 3D molecule viewer JSmol shown in the image below.


PLIP is based on a python command-line application. In case you plan local mass/batch processing, you may want to use this one directly. The source code can be found on PLIP on Git Hub.

I first tried this out on my desktop machine and it worked beautifully, I then tried it out on my iPad and iPhone and the website functioned exactly as expected.


More on ResearchKit


There continue to be announcements about Apple's medical research software platform, an interview with Steve Friend gives some insights into how ResearchKit and HealthKit were born.

More recently

IBM (NYSE: IBM) today announced its Health Cloud and Watson cognitive computing capabilities will support health data entered by customers in iOS apps using Apple's ResearchKit and HealthKit frameworks. The move, which complements IBM's new Watson Health business unit, will arm medical researchers with a secure, open data storage solution, as well as access to IBM's most sophisticated data analytics capabilities.

ResearchKit is an Open Source framework developed by Apple intended to be used for building apps for medical research.

There is more information here

and the GitHub repository is here

To get the latest stable release

git clone -b stable

Ars Technica will be reviewing in detail over the next few days.

I've added ResearchKit to the MobileScience site.


Cymbol added to MobileScience


Cymbol is an iPad app providing fast, easy access to symbols, special characters, and scripts used in scientific writing. The application includes full sets of subscript and superscript numbers used in math, chemistry, and physics documentation. Cymbol also provides extra functionality for the iPad. A snippet editing and management tool, the app has been designed by writers for writers, providing fast, easy access to special characters not currently available on the iPad’s onscreen keyboard. You can also, put and save a variety of enhanced character sequences to the scratch pad and then paste into scientific publications.



MyScript Calculator Updated


MyScript Calculator has been updated, MyScript Calculator performs mathematical calculations based on handwriting input.

Just write the mathematical expression on the screen then let MyScript technology perform its magic converting symbols and numbers to digital text and delivering the result in real time.

You might also be interested in Myscript MathPad which allows you to render complex handwritten mathematical expressions. The result can be shared as an image or as a LaTeX* or MathML* string for integration in your documents.


Chemistry Keyboard updated


The chemistry keyboard has been updated to improve appearance on the iPad and to correct missing greek letter. The Chemistry Keyboard is a specialized Keyboard Extension for anyone who needs to enter chemical formulae on iPad or iPhone.




Whilst I'm sure that the Apple Watch will be the major focus of todays Apple Event one thing that caught my eye was ResearchKit.


ResearchKit is a new open source framework intended to help researchers develop tools for medical research. This new framework takes advantage of the sensors and capabilities of iPhone to track movement, take measurements, and record data. There three modules to address the most common elements across different types of clinical studies: surveys, informed consent, and active tasks. These modules can be used as they are, or can be further built upon.

Health is important to all of us, so we’ve made ResearchKit open source. Now anyone can contribute to the next big medical breakthrough, regardless of their platform. An open source framework is the best way to encourage researchers to collaborate and share their apps and methods. And most important, it’s the right thing to do

ResearchKit contains five Active Task modules developed in partnership with Stanford Medicine, University of Oxford, Sage Bionetworks, and University of Rochester. The four categories include motor activities (gait, tapping), fitness (timed walk), cognition (memory tasks using touch screen), and voice .

In addition of course for passive background data collection the APIs like HealthKit and CoreMotion can be included.

There are already an Asthma app, a breast cancer recovery monitor, Diabetes and Parkinson's tracker.


Mobile Molecular Datasheet updated


The Mobile Molecular Datasheet has been updated to version 1.6.0.

Property calculation now includes Bayesian models. For individual models, the results are shown as a probability estimate, and a molecular overlay showing the atoms that contributed (ECFP6) fingerprints to the better/worse features. For whole datasheets, probabilities are calculated and stored in a column for each row. In this version, models included are: Solubility, Lipinski Probelike, hERG, KCNQ1, Bubonic Plague, Chagas Disease, Malaria and Tuberculosis.

The ability to import and create new Bayesian models will be added in a followup release.

The app has also been extended to integrate with the iCloud document picker extensions: files can be imported or exported to iCloud folders, as well as other compatible file sharing services, like Dropbox


Mobile Medical Applications


With the increased interest in mobile devices for health and medical indications it is perhaps not surprising that the FDA have updated their guidance for developers who might be creating applications for mobile devices.

The Food and Drug Administration (FDA) recognizes the extensive variety of actual and potential functions of mobile apps, the rapid pace of innovation in mobile apps, and the potential benefits and risks to public health represented by these apps. The FDA is issuing this guidance document to inform manufacturers, distributors, and other entities about how the FDA intends to apply its regulatory authorities to select software applications intended for use on mobile platforms (mobile applications or “mobile apps”). Given the rapid expansion and broad applicability of mobile apps, the FDA is issuing this guidance document to clarify the subset of mobile apps to which the FDA intends to apply its authority.

The focus is on mobile apps that are viewed as medical devices.


MathMagic Updated


MathMagic is an equation editor application for editing any mathematical expressions and symbols with easy-to-use graphical interface and various powerful features. MathMagic Personal Edition works well with any word processors, presentation software like Keynote or PowerPoint, DTP layout software like Adobe InDesign or QuarkXPress.

There is a video showing it in action here

There is also a MathMagic for iOS


Sharing Molecules, Reactions and DataSheets


Strict sandboxing in the early version of iOS has caused issues with sharing molecular information between applications, chemists are very used to the idea of being able to copy and paste SMILES, or open sdf, mol files with multiple desktop applications. As iOS has evolved the strategies for sharing information have been implemented and this post on Molecular Materials Informatics has a brilliant summary of the current state of play.

Methods for sharing chemical data are described: iOS apps have many different ways to pass data in and out. Making use of the numerous different ways to exchange data is essential to making cheminformatics functionality useful on mobile devices.


Developing Chemistry Apps in the Cloud


There is an interesting article in the latest issue of Bio IT World describing work to design and build applications for mobile devices.

The rapid incorporation of touch devices, such as smart phones and tablets, into our personal and business lives increases pressure on software providers to deliver technology via mobile apps.




ChemDoodle Mobile has been updated.

What's New in Version 1.5.0

  • Added full 3D graphics support for 3D molecules!
  • Full support for iOS8 and the new iPhone sizes
  • Buttons are now larger on larger screens
  • Various improvements to the sketcher
  • Fixed clear button where it sometimes would not work
  • Corrected bug where stereochemistry was inverted in 3D coordinate generation
  • Resolved rare issue where the app would fail to load properly
  • Significantly increased responsiveness
  • Minor changes and fixes

ChemDoodle Mobile is the most highly rated App on the Mobile Science website and is accessed with your ChemDoodle account that is provided to you for free when you purchase ChemDoodle desktop.


Chemistry Keyboard updated


The Chemistry Keyboard has been updated.

What's New in Version 1.0.2

  • Period had been inaccessible in portrait mode.
  • Split the elements flyout into 2 and filled in missing elements.
  • Worked around rendering

The Chemistry Keyboard is a specialised Keyboard Extension for anyone who needs to enter chemical formulae on their iPad or iPhone.


Mobile Molecular DataSheet


The Mobile Molecular DataSheet has been updated, this is an important update and adds a number of exciting new features. There is now the ability to calculate a variety of chemical properties and add these to the data sheet. Importantly these are calculated locally on the mobile device rather than via an internet service.

The properties that are now available include:

  • Molecular formula/weight, # heavy atoms, H-acceptors/donors, # rotatable bonds.
  • Log P & molar refractivity: both calculated by an atom contribution method (S. A. Wildman and G. M. Crippen JCICS 39 868-873 1999), which requires implementation of substructure searching.
  • Bad valences: reviews the valence counts for each of the main group atoms and reports egregious mistakes (e.g. pentavalent carbon).
  • Stereochemistry: sites for R/S and E/Z stereochemistry are identified and their labels calculated, with unspecified or known ambiguous cases classified appropriately.
  • Tautomers: common H-shifts are identified and the complete list of tautomeric forms are enumerated, with duplicate equivalent molecules removed, and racemised stereocentres labelled accordingly.
  • PAINS filters: the original set of queries for identifying frequent hitters and other high throughput screening problem compounds is applied, and any matches are identified.
  • Mass distribution: the isotope distribution is calculated for integral masses, as well as the exact mass for the base peak.

The results are also displayed on the individual molecules with bad valencies highlighted, stereochemistry labeled, and PAINS substructures highlighted.

This update really demonstrates the computing power of the mobile devices (Requires iOS8).




Wolfram|Alpha has been updated, the release notes simply state "Design Updates".

Parts of Wolfram|Alpha are used in the Apple Siri Assistant; this app gives you access to the full power of the Wolfram|Alpha computational knowledge engine.

There is a comprehensive collection of science applications for iOS on the MobileScience site.


Versions of iOS in use


Before Christmas a couple of developers contacted me about which versions of Mac OS X were used by scientists, based on website statistics and a poll I posted it looks like >80% of users have migrated to Mac OS X 10.9 or higher. There were a couple of scientists still using 10.6 because of the need for gfortran but several people pointed out that this is now compatible with the newer Mac OS X versions.

I've now been asked a similar question about mobile devices, according to Google analytics for this site for the last month, 75% of the visitors using an identified mobile device are using an iPad or iPhone. Looking at the version of operating system on those iOS devices 80% are running 8.x.x, around 15% are using 7.x.x with the remainder running earlier versions. This seems to be supported by the latest data from shown below, which shows >70% iOS adoption.


From a developers point of view it really underlines the need to support the latest versions of Mac OS X and iOS.


The Medicinal Chemistry Toolkit updated


The Medicinal Chemistry Toolkit app is a suite of resources to support the day to day work of a medicinal chemist. Based on the experiences of medicinal chemistry experts, we developed otherwise difficult-to-access tools in a portable format for use in meetings, on the move and in the lab. The app is optimised for iPad and contains calculator functions designed to ease the process of calculating values of: Cheng-Prusoff; Dose to man; Gibbs free energy to binding constant; Maximum absorbable dose calculator; Potency shift due to plasma protein binding; Log D vs pH curves; Attrition Modeller, Drug-drug interactions.

What's New in Version 1.1 New (December 2014): Three additional functions: LogD vs pH curves, Attrition modeller and Drug-drug interactions.


Chemistry Keyboard updated

The Keyboard Extension Chemistry Keyboard has been updated.

What's New in Version 1.0.1
• Landscape keyboard now has a lower case Greek character map.
• Moved Grid of Elements to bottom of keyboard and improved its gesture handling
• Dark Keyboard had been blanking out the element grid.
• Search results were sometimes mislabeling temperatures as °C instead of K.
• Search results would occasionally include garbage strings.

There are many more apps for iOS on the Mobile Science site


Mobile Science


The Mobile Science website continues to attract additional views. November has turned out to be the most popular yet with over 3,000 page views.

ChemDoodle, Elemental and Wolfram|Alpha continue to be the most popular.


iOS8 now over 60%


The excellent mixpanel continue to monitor iOS8 uptake among other things. iOS adoption is now over 60% with the steady decline in iOS7 continuing.


Chemistry Keyboard for iOS


With iOS 8 Apple now support third party custom keyboards

A custom keyboard replaces the system keyboard for users who want capabilities such as a novel text input method or the ability to enter text in a language not otherwise supported in iOS.

The Chemistry Keyboard allows users to enter chemical formulae, equations etc without having to struggle entering subscripts etc. Whilst the chemistry keyboard is an app in itself it also allows you to use the custom keyboard with other applications

You can read more details here.


Papers 3 for teams


I've just added Papers 3 for teams to the mobile science site. This app has been designed for teams, departments, companies and institutions to offer the same flexibility and easy management of Papers 3 to users with iOS devices as there is with desktop volume licenses.


Computable Updated


Computable has been updated.

What's New in Version 1.1.1

  • Fixed input cell text field scrolling issue on iOS 8
  • Fixed issue with info button positioning on iOS 8
  • Fix crash when showing info button
  • Fix crash when presenting code completions
  • Fixed welcome tour layout on iOS 8
  • Fixed completions table view layout on iOS 8

Computable is a full-featured IPython system. Create, edit, and run IPython notebooks on your iPad


Papers for iOS updated


Papers for iOS has been updated. This is a substantial update and includes a number of new features together with significant improvements to performance.

  • Library Filtering: You can now filter your library by a particular color label, as well as by all colors at once as in previous versions.
  • Library Sorting: You can now sort in ascending or descending order when using any of the filters in the Library view or Federated Search.
  • Sync Settings: The library sync settings section has been redesigned to give you more control over your sync settings and manual syncing.
  • Notes: It is now possible to add General Notes to a paper on both iPad and iPhone, or edit existing notes.
  • Support: Improvements to the "Help" section in the sidebar to include a completely redesigned support website and a direct link if you need to open a support request.
  • Reading List: Improved interactions with the Papers Online Reading List.
  • Linking to a Papers library on Dropbox now automatically starts an initial sync.
  • Improves the "Add Keywords" screen to make it clearer which keywords are currently selected for the paper in question.
  • Reduces the delay before the pop-up bottom menu bar appears on iPhone for better user experience.
  • Adds a clear button to the Federated Search text bar to quickly clear a previous search query.

Performance & Stability:

  • Authors are now added to a paper when using the "Match" functionality.
  • User-added keywords are no longer removed when using the "Match" functionality.
  • The correct PDF is now displayed when attempting to view a supplementary PDF that had been attached to a paper.
  • An imported paper is now also opened automatically (as well as being imported) in the Reader when using the "Open in Papers 3" Safari functionality.
  • Remaining issues with the "Open in Papers" Safari bookmarklet have been resolved.
  • The "Automatic File Downloads" setting within Sync Settings will now download all available primary and supplementary files on a user's Dropbox for all papers in the library.
  • The "Download All Files" functionality will now correctly download PDF files instead of associated webpages in all cases (except when PDFs can't be downloaded because they are behind a pay-wall).
  • Using the Federated Search after unlinking from a library on Dropbox and deleting all local library data now returns search results.
  • When choosing "Sort by Author", the Library is now sorted by surname first, and prioritizes papers with at least one author.
  • Download progress bars now appear correctly for library items on iPhone as well as iPad.
  • The token field bar now appears correctly on the Federated Search keyboard when using Papers 3 for iOS on iOS 8 devices.
  • The color of a highlight annotation can now be changed once it has been added to a paper.
  • Improved stability during initial app launch.
  • Reductions to disk space usage by ensuring redundant PDF thumbnail cached data is removed when the app is launched.
  • The Reading List contents are now refreshed after moving items from it to the Trash.
  • Addresses some UI issues with the library screen when using Papers 3 for iOS on the iPhone 6 or 6 Plus.
  • Prevents viewing the paper metadata inspector in landscape on iPhone to avoid UI issues.



The iOS scientific calculator PhySyCalc has been updated. PhySyCalc 2.0 is now universal in supporting both iPhone and iPad, there is now a swipe up for keyboard and swipe down for quantities. Plus Numerous improvements to the calculator engine.

PhySyCalc reinvents the calculator. More intuitive than conventional calculator apps, PhySyCalc lets you do full calculations with units. For example, you drive 250 miles on a full 12 gallon tank of gas and want to calculate your mileage. In PhySyCalc you can skip all the unit conversions and just enter 250 mi/12 gal. PhySyCalc gives you the answer in mi/gal. Or, if you like, km/L or L/100 km, all in a few touches of your finger.


WolframAlpha updated


The hugely popular Wolfram|Alpha has been updated.

With Wolfram|Alpha on your iPhone or iPod touch, you can explore a vast world of knowledge through an app adapted for your ever-changing, on-the-go lifestyle. Use Wolfram|Alpha to discover new information about the world and to deliver expert knowledge into any facet of your mobile life. The Wolfram|Alpha App plugs directly into the Wolfram|Alpha supercomputing cloud, computing answers to your questions quickly, efficiently, and without draining your battery.


Findings LabNotebook


Findings LabNotebook for iOS has been released. This comes with Dropbox sync.


There is a review of the MacOSX version here.


Mobile Science 350th app added.


There have a few new additions to the Mobile Science site taking the total number of apps up to 350.

These include the Chemical Engineering App Suite for iPad and iPhone, and a series of apps from Wavefunction, Inc that cover molecular structure and bonding called the ODYSSEY applications.


Mobile Science Updates


Several more apps have been updated recently.

ElementalDB has been updated to use ChEMBL 19.

ChemSearch has more pricing info and now uses ChemDoodle web components 6.0.1

Chemistry by Design has been updated for iOS8.


Updates and additions to Mobile Science


ChemSpider has been updated with additional advanced filtering options (e.g. log P, density, rule of fives violations, etc.). Also a minor UI tweaks and bugfixes.

A new addition to the mobile science site 3D Molecules Edit & Test,


  • Building molecule model of any organic or inorganic compound using most of periodic table elements.
  • “Test yourself” mode to build the target chemical compounds.
  • Support of single, double and triple bonds.
  • Building molecule models of cyclic compounds.
  • Hints which provide information about what's going wrong with the builded molecule.
  • Visualization of Wireframe style, Stick style, Ball and Stick, Spacefill (CPK) models.
  • Visualization of atomic orbitals and electron effects.
  • T-shaped and «seesaw» molecular geometries support.
  • Availability of information about the bond length and chemical element symbols in the molecule.
  • Bond-angle optimization.
  • Saving and sending the created model by e-mail.
  • Loading, editing and saving molecule in SDF file format.
  • Loading, editing and saving molecule in PDB file format.
  • Creating, sending and opening molecule verification file.
  • Export to VRML format for builded molecule.
  • Opening the molecule file attachments directly from Mail.
  • Opening and saving created molecules in cloud services and third-party applications.

Mobile Science Site Review


When I created the Mobile Science site I did wonder how popular it would be. I occasionally check the page views and September has proved to be the busiest month to date with over 2400 page views.

As you might expect the three most recent additions generated the most page views with Computable a iPython system for the iPad topped the list, closely followed by the Medicinal Chemistry Toolkit an app designed to help drug designers. In third place was Chemical Valence a teaching aid to learn about chemical bonding.

In fourth place was ChemDoodle Mobile this is the iPhone and iPad companion to the popular chemical publishing desktop application, this app has also proved to be the most popular upvoted on the mobile science site. Two apps tied for fifth place Elemental and ChemDraw for iPad.

I’ve tagged each of the applications in order to make searching a little easier and the most popular tag is Chemical Drawing, closely followed by Molecule Viewer.

There are now 340 entries spanning a diverse area of science, if anyone knows of any that I’ve missed feel free to send me the App Store link.


iPhone 6 and iOS8 usage


A interesting page monitoring iPhone 6 and iOS 8 adoption/usage rates.


ChemSpider Mobile has been updated.


ChemSpider Mobile has been updated.

Version 2 has a completely redesigned user interface, with powerful new functionality for previewing search results, saving compounds, and exporting to other apps and webservices. The new look incorporates the latest graphical art from the Royal Society of Chemistry, and the style conventions of iOS 7.


How Mobile Devices and Apps for Green Chemistry can bring value to scientists


There is a recent publication “How Mobile Devices and Apps for Green Chemistry can bring value to scientists” DOI nicely illustrates how much mobile devices have become part of our working lives.

We made the American Chemical Society Green Chemistry Institute (ACS GCI) Pharmaceutical Roundtable Solvent Selection Guide more accessible and have increased its visibility by creating a free mobile app for the Apple iOS platform called Green Solvents. We have also used this content for molecular similarity calculations using additional solvents to predict potential environmental and health categories, which could help in solvent selection.

Green Solvents is a reference card for chemical solvents, with data regarding their "greenness": safety, health and environmental effects.

There is a full listing of mobil iOS apps on the MobileScience Website


Medicinal Chemistry Toolkit


The Medicinal Chemistry Toolkit app is a suite of resources to support the day to day work of a medicinal chemist. Based on the experiences of medicinal chemistry experts, we developed otherwise difficult-to-access tools in a portable format for use in meetings, on the move and in the lab. The app is optimised for iPad and contains calculator functions designed to ease the process of calculating values of: Cheng-Prusoff; Dose to man; Gibbs free energy to binding constant; Maximum absorbable dose calculator; Potency shift due to plasma protein binding.

The app has been designed in collaboration with the editors of the forthcoming book, The Handbook of Medicinal Chemistry: Principles and Practice, which will be published in November 2014 providing a comprehensive, everyday resource for a practicing medicinal chemist throughout the drug development process and is an ideal companion for the biannual MedChem Summer school run by the RSC.

Handbook of Medicinal Chemistry_The_Publicity


Mobile maleria immunoassay and more


An interesting paper from George Whitesides et al “Universal mobile electrochemical detector designed for use in resource-limited applications” in PNAS DOI. It describes an inexpensive, handheld device that couples the most common forms of electrochemical analysis directly to “the cloud” using a mobile phone.

Several electroanalytical techniques (chronoamperometry, cyclic voltammetry, differential pulse voltammetry, square wave voltammetry, and potentiometry) are described and demonstrated.

Four applications demonstrate the analytical performance of the device: these involve the detection of (i) glucose in the blood for personal health, (ii) trace heavy metals (lead, cadmium, and zinc) in water for in-field environmental monitoring, (iii) sodium in urine for clinical analysis, and (iv) a malarial antigen (Plasmodium falciparum histidine-rich protein 2) for clinical research.

Full technical details are included in the supporting information.


Open Drug Discovery Teams Updated


Open Drug Discovery Teams has been updated to add Ebola a disease topic.

The Open Drug Discovery Teams (ODDT) project is a crowd-sourced content aggregator for chemical topics.


Magazine-like interface for browsing topics, which include rare and neglected diseases, and precompetitive initiatives like green chemistry. Back-end server which harvests links from Twitter, based on topic hashtags. App integration with Twitter, allowing users to influence content by crowd-sourced ranking. Chemically-aware recognition of content: browsing and integration with other apps.


Green Lab Notebook


Molecular Materials Informatics, Inc. have been updating and expanding their portfolio of iOS apps, the latest addition is Green Lab Notebook, this looks like an interesting application for managing chemical reactions on a handheld device.

There are now nearly 350 mobile science apps on the Mobile Science website.


TB Mobile 2


Sean Ekins gave a talk on TB Mobile at the recent ACS in San Francisco.

The presentation entitled “New target prediction and vizualization tools incorporating open source molecular fingerprints for TB Mobile version 2” is now on slideshare. Well worth a read. Also a recent publication New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

There are now nearly 350 mobile science apps on the Mobile Science website.


R Instructor


Whilst R is a very comprehensive statistical and data analysis package it does have a very steep learning curve.

R Instructor is an iPhone, iPad and iPod Touch application that uses plain, non-technical language and over 30 videos to explain how to make and modify plots, manage data and conduct both parametric and non-parametric statistical tests.

R-Instructor for iOS

Now added to the mobile science site.


Chemistry Apps for iOS


According to a report at the ACS Yield101 and Reaction101 are now available for free.




ChemSearch is an iPad app that gives you access to the Acros Chemicals catalog. It uses the ChemDoodle Web components as a front end to structure-based searching.


You can then look at all the chemical property and safety information by selecting a particular molecule.



MobileScience Updates


I’ve just been sent links to a selection of iOS apps related to space exploration.

The NASA Visualization Explorer, the coolest way to get stories about advanced space-based research delivered right to your iOS device. The NASA app allows you to explore with NASA and discover the latest images, videos, mission information, news, feature stories, tweets, NASA TV and featured content. There is also the NASA TV for live feeds. Portal to the Universe a news aggregator for space news.

The ESO Top 100 Images, which brings users a selection of the best astronomy images taken by a suite of the world’s most advanced ground-based telescopes from the Atacama Desert in Chile. Whilst the ESA/Hubble Top 100 Images, which brings users the best Hubble pictures from ESA. Looks like an ideal place to browse for new desktop pictures.

Finally if you want to explore the Science Museum in London from the comfort of your sun lounger, with Journeys of Invention you can study, rotate and even operate some of the most revolutionary scientific inventions of all time.


Mobile Science Updates


The have been a couple of new additions to the mobile science database of scientific applications for iOS.

StatsMate is a calculator designed to make statistical analysis easier.

Bio Flowchart Lite is a collection of biological clip art.

Chemist Virtual Chemistry Lab is a fun app for undertaking chemistry experiments, Try mixing chemicals by pouring them into beakers or test tubes. You can also heat the chemicals with a bunsen burner, or put a piece of cesium into water.


300th iOS app added to the mobile science website


I’ve just added the 300th iOS app to the mobile science website. The honour goes to Predictive Tools for Breast Cancer this is a tool for risk prediction of additional axillary metastases after Tumor-Positive sentinel node biopsy, described in a recent publication.

I also found a number of other iOS applications that might be of interest to those working in the area of Onclogy.

The Roche Oncology Pipeline app is a comprehensive guide to all oncology molecules currently under investigation in Roche/Genentech clinical trials. Similarly the [Lilly Oncology Pipeline app] (,medical/lilly-oncology-pipeline/) gives access to the Lilly oncology pipeline. Genetech also provide the HER2 testing roadmap an iPad application that details the steps required for accurate HER2 testing for breast cancer. The BRisk Breast Cancer Risk Assessment is intended to provide a means of assessing age-specific risk of breast cancer for women with a family history of breast and/or ovarian cancer. The Breast Cancer @Point of Care™ is a clinical support platform that provides comprehensive information on the diagnosis, treatment, and management of Breast Cancer, made up of a progressive series of chapters and other learning tools. HER2 Reader is a simple clinical decision support app developed primarily for pathologists and oncologists who perform predictive marker testing for breast cancer.


Mobilescience updates and new additions


The popular iOS molecule viewer iMolView lite has been updated with the ability to draw a structure in 2D and then convert to 3D.

There are also several new additions to the Mobile Science site medicinal-plants-pro a guide to 150 common species of medicinal plants. Molar is an educational tool and reference for students with features such as periodic table, triangle solver, and chemical equation balancer. TB Mobile makes available a set of molecules with activity against Mycobacterium Tuberculosis, and known targets available in CDD. Stephen Hawking’s Snapshots of the Universe explains the principles that control our universe through simple and fun experiments


Chemical Names Spell Checker


The secret of a good iOS app is often finding a niche that is both useful but does not require lots of functionality or screen real estate. Chemical Names Spell Checker ticks both boxes nicely.

The Chemical Names Spell Checker provides chemical name spell checking and chemical name synonym look-up. Data are provided by the ChemSpell service that contains more than 1.3 million chemical names related to organic, inorganic, pharmaceutical, toxicological, and environmental health topics.

Once checked the name can be copied to the clipboard for use in another application.

The ChemSpell Web Service API is free of charge. Neither registration or licensing is required. This app nicely underlines the power of chemistry web services.

Well worth all chemists having on their iPhone or iPad.



RCSB PDB updated


RCSB PDB the official molecule viewer for the RCSB PDB has been updated to include the latest molecule of the month.

There are many more science applications for iOS here


Science Journals on the iPad


Many journals now provide a reader so that you can access the journal on your mobile device. I’ve been adding them to the Mobile Science site, currently there are 34 different journal readers available.

You can see them all here.

There are many more science applications for iOS on the Mobile Science site.


A couple more mobile medical apps


IDdx: Infectious Disease Queries Users can find lists of matching infectious diseases by picking disease search criteria (103 signs & symptoms, 39 epidemiological factors, and 16 regions of the world). The user can see all the symptoms associated with a disease or see all the diseases associated with a symptom.

Infectious Diseases in Clinical Practice From HIV care delivery to Hepatitis C virus testing…travel and tropical medicine…and infection surveillance, prevention, and control, Infectious Diseases in Clinical Practice delivers the vital information needed to optimally prevent and treat infectious diseases.

ECG Guide for iPad Full reference text that includes in-depth information on topics such as: Approach to ECG Interpretation, Analysis of rate, rhythm, axis, P wave, QRS complex, ST segment, T wave and QT interval, Ventricular hypertrophy and atrial enlargement and much more.

There are many more science applications for iOS here


Mobile Science Anatomy


I’ve just added a list of applications to the mobile science site, these are all anatomy reference applications. For those who remember Gray's Anatomy before it became a TV series these mobile apps offer the opportunity to explore and interact in 3D at a fraction of the weight of the book!

There are many more science applications for iOS here


Mobile medical apps


I’ve just been sent details of a couple of mobile apps that may be of interest to the medical profession.

MediMath puts 144 of the most important medical calculators and scoring tools on your iPad, iPhone, or iPod Touch.

MedScape Medscape is the leading medical resource most used by over 4 million physicians, medical students, nurses and other healthcare professionals for clinical information. - Medical News: - Drug Information and Tools: - Disease & Condition Information: - Medical Calculators

Micromedex-drug-reference Comprehensive drug information.

There are many more science applications for iOS here


Mobile Science Updates and New additions


iMOLView has been updated, this update optimises the app for iOS7.

Several apps have also been recently added MacroMole is a molecule viewer/teaching aid. Biochemistry Refence is a self-contained 350 page series of articles for a wide range of biochemistry topics. The comprehensive medical reference The Merck Manual is available for iOS.

Apple have also brought out iOS Human Interface Guidelines.


X-ray utilities and Real-time PCR added to mobile science database


I’ve just been sent details of two more Science apps for iOS.

X-ray utilities looks like a handy app for crystallographers. Real-time PCR is an iOS Application from Life Technologies, a collection of easy-to-use real-time PCR resources, and a comprehensive reference.

There are many more science applications for iOS here


RCSB PDB Mobile updated


RCSB PDB Mobile has been updated to include the May Molecule of the Month.

Aquaporin, May 2014 Molecule of the Month by David Goodsell 1fqy

There many more science applications for iOS here




I’ve just added ChemiCal to the database of mobile science application.

ChemiCalc is a powerful unit converter for chemistry and physics calculations. Students and teachers can enter and simultaneously view converted values for energy, wavelength and frequency. Formulas and fundamental constants relevant for quantum mechanics are included.

There many more science applications for iOS here


RCSB mobile PDB viewer


The official PDB viewer has been updated


ScienceCloud mobile apps released

ScienceCloud is a secure, SaaS-based, mobile-enabled information management and collaboration environment that improves data and knowledge sharing for globally networked researchers. Bi-directional integration between ScienceCloud and existing on-premises systems lets life sciences organizations migrate to the cloud in a measured fashion, continuing to leverage critical legacy applications as long as needed.

Two mobile apps are now available ScienceCloud Projects and ScienceCloud Tasks.


There are many more mobile science apps here


Asteris, molecular design on the iPad

I’ve just finished a brief review of Asteris is a new iOS app that arose from a collaboration between Optibrium and Integrated Chemistry Design that allows medicinal chemists to design new molecules on their iPad and then calculate a range of physiochemical and ADME properties.

The complete review is here, and there is a full listing of reviews here.


Radioactive Decay Calculator


I’ve just added a Radioactive Decay Calculator to the listing of mobile science applications.




I’ve just added the 250th entry on the Mobile Science database, and the honour goes to KiwiViewer

KiwiViewer is a free, open-source visualization app for exploring scientific and medical datasets. KiwiViewer opens a variety of file formats and provides flexible methods of accessing data, including Dropbox, Midas, iTunes file sharing, or download via url. Supported data types include meshes, images, and point clouds, with options for vertex coloring and texture mapping. File formats include: byu, g, jpg, kiwi, mha, obj, pcd, pdb, ply, png, stl, tiff, vti, vtk, vtm, vtp, vtu, and archive formats zip, gz, bz2.

The full MobileScience database can be found here.


Elemental updated


Shortly after announcing 100,000 downloads Dotmatics have posted an update to the chemical drawing app Elemental for iOS.

  • Interface tweak for iOS 7

Previous improvements - iOS 7 update - Elemental drawing bug fixes - Property prediction bug fixes - iPhone 5 support - Updated predicted properties engine - YouTube video link for introduction to the app - App size reduces from 8MB to 1MB(!) - Dropbox and Twitter Integration - Calculated Properties Panel - Rate Elemental Button! Love Elemental? Please rate us! - Follow us on Twitter button - @ElementalApp - Full Retina Display Support - File association improved - Sketched molecules persist over restarts - Copy image to Camera Roll - Copy Image to Clipboard - File association (tap and hold to load in Elemental) - E-mail attachments have been improved - support for multi-centre bonds added - Multitouch gesture support Undo - double tap Zoom - pinch Scroll - two finger drag - E-mails now export a reaction/RXN file if the sketch contains an arrow - MOL file e-mails contain predicted molecular properties: MW, MolFormula, XLogP - Add text notes into your sketch - Now compatible with iOS 5.0 and up - E-mailing of images has been improved - Larger icons

There are many other Chemical Drawing Apps that support iOS


MobileScience First quarter review


Since it has been just over three months since I built the Mobile Science website I though it might be interesting to see how it is performing. After a slow start there have been around 6000 page views and looking at the weblog it is clear many people are starting to use the search facilities to explore. Currently there are around 250 scientific apps listed and I’ve started to add iOS programming resources.

The top 25 viewed apps are:-

Papers for iOS
ChemDoodle Mobile
The Elements in Action
ChemDraw for iPad
The Elements in action
Play to cure: Genes in Space
Living Molecules
iOS Chart Library
Chemistry by Design
SciVerse Science Direct
Mobile HyperChem
Mobile Molecular DataSheet Toolkit
Reaction 101
Mathematics with PocketCAS pro
Tydlig - Calculator Reimagined
Named Reactions Pro

Whilst the number of chemistry apps is perhaps unsurprising it is great to see other areas of science starting to make an appearance.


Molecule Viewers for iOS


I’ve put together a page briefly describing the molecule viewers I’ve found for iOS.

I’ve included both small molecule and large biomolecule viewers, together with some that use a client server model.


Brian Cox and the wonder of Life


Everyones favourite physicist Brian Cox has just brought out a new app. The wonder of Life app allows you to explore nature in 3D with Professor Brian Cox as your personal tour guide. This is a follow up the highly successful Wonders of the universe.

Brian Cox is an excellent presenter and these apps are based on the highly successful BBC TV series, Wonders of Life and Wonders of the Universe.


TB Mobile Updated


TB Mobile from Collaborative Drug Discovery been updated.

TB Mobile makes available a set of molecules with activity against Mycobacterium Tuberculosis, and known targets available in CDD. It links to pathways (, genes (, literature (PubMed).

The latest update adds support for iOS7, and adds further compounds and molecular targets. So now there are 96 unique targets and 805 compounds. There is also major new functionality including interactive clustering, personal favourites, target prediction and exporting capabilities.



Spectroscopy apps for iOS


I’ve just been sent details of a number of iOS apps that would be useful to those involved in spectroscopy, (NMR, IR, MS) so I’ve added them all to the mobile science site.




Learn NMR FID is a great teaching tool to learn the basics of NMR data collection and processing. Use simulated free induction decays (FIDs) and spectra to see apodization, noise and relaxation effects. Move peaks and see how the FID changes. Real and imaginary FIDs prior to and after processing are displayed as is the resultant spectrum after the Fourier transform.

There are more science apps for iOS on the mobilescience site.

I also thought I’d mention this framework that was brought to my attention recently. There is a trend to move massively parallel tasks to the GPU, GPU Image is a framework (BSD license) that simplifies the creation of GPU filters. This framework is built around OpenGL ES 2.0, so it will only work on devices that support this API. This means that this framework will not work on the original iPhone, iPhone 3G, and 1st and 2nd generation iPod touches. All other iOS devices are supported.


Papers3 for iOS Updated


I see that Papers3 for iOS has just been updated to version 3.1.1.

This version now includes article level metrics (Altmetrics) on the article you're reading now available in the landmarks view (PDF reader).

  • General bug and stability fixes.

  • Improved performance on syncing.

There are more science apps for iOS here


FierceBiotech and FiercePharma added to mobile science


I’ve just added FierceBiotech and FiercePharma to the MobileScience website. Those are two very popular industry news monitors.


Mobile Science Website

It has been just over a month since I set up the Mobile Science database and I thought it would be good to have a look at how things were going. The aim of the database was to enable scientists to be able to search for scientific apps for iOS.

It took a lot of work to compile all the information so I’m delighted to see that it has been accessed nearly 1500 times with visitors from all over the world. A fair number of people have been voting for their favourite application and it perhaps not surprising that the chemical drawing applications, Elemental, ChemDoodle Mobile and ChemDraw are all in the top 5. The other apps picking up votes are popular scientific search and computation tool WolframAlpha and the award winning reference management app Papers3, together with ElementalDB an app that allows you to search a local copy of the 1.2 million record ChEMBL database, an app that really demonstrates the computing power now available in a hand-held device.

I will of course continue to update the database but since finding science apps on the iTunes Store can be a challenge I’d be delighted to hear about any that I have missed.



The Elements in Action


Originally Theodore Gray produced a beautiful coffee table book The Elements: A Visual Exploration of Every Known Atom in the Universe, this was later converted into an iPad app The Elements which gave access to more dynamic information than could be achieved with a hard copy book. Now the developers have gone one step further and created The Elements in Action a periodic table with video explorations of the properties of elements. Some of the videos look like they have been rescued from old research labs so this is probably your only opportunity to see them in action.


MobileScience Apps

Finding scientific applications for your iPhone to iPad has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I created a page listing applications that I knew about, unfortunately as the number of applications increased the page became unmanageable. In addition an alphabetical listing is not the most useful way to search through them.

I’ve now transferred all the information to a database that can be searched via a web interface.


The site is available at, I’ve started to categorise applications to aid navigation but I’d be interested to hear of any suggestions. Currently there are over 200 entries covering an extensive area of science, if I’ve missed any please let me know and I’ll add them.

In the news section I’ve added links to publications and presentations that might be interesting.

I’d encourage to have a look around and I’d be interested to hear any comments or suggestions.



Experimental Assistant


Experimental Assistant from Nano3D Biosciences. This application helps organize and analyze data from experiments. It take manual photos and automatic shooting for multiple images and time lapse movies, and stores them in albums for easy access later


Mobile security concerns


I’m hearing more and more concerns about security concerns with regard to mobile devices. I guess this was to be expected as more people have smart phones and tablets start to replace laptops. It seems Google's executive chairman Eric Schmidt drew laughter when discussing security on the Android platform, Executive chairman dances around straight answer while talking up Android security.

Schmidt said in the distant future there would be an assumption that nothing is secure and that security will be devised on a per app basis for each user.

I’m not sure whether many people would find that situation very helpful. His view is perhaps a consequence of a recent study issued by the Department of Homeland Security (DHS) and the Federal Bureau of Investigation (FBI) suggesting Android devices represent a significant security threat. Of the malicious attacks documented in the study, 79 percent took place on an Android device and 19% on Symbian whilst Apple's iOS received just 0.7 percent of the recorded malware threats. One of the key sources of threats appear to be the installation of apps from insecure sites, so whilst the approval process for the Apple iTunes store occasionally causes complaints it also acts as a significant security barrier. Whilst the Google Android should have the same role it is perhaps worrying to find that recently 50 malicious apps had to be removed. There have however now been reports of threats distributed via email spam.

The Android trojan known as Stels began distributing via fake U.S. Internal Revenue Service-themed emails, using an Android crimeware kit to steal sensitive information from the device, and monetizing by making calls to premium numbers.

Apple does seem to be taking the security concerns seriously, the AppStore provides an initial check on apps, the new fingerprint authentication provides an extra level of device protections. In iOS7 we have Activation Lock so that someone who’s got hold of your device can’t disable Find My iPhone without knowing both your Apple ID and that Apple ID’s account password. The person with your lost device can’t erase data on the device, also if you designate your device as being lost it can’t be restored to reactivate it—the phone displays only a phone number and a custom message about contacting you.

Keeping the operating system up to date helps, and the adoption rate for iOS7 is very impressive.



Labguru this is a mobile app for iPad, iPhone and iPod, a complement to your Labguru account, Labguru Mobile assists you with 4 essential functions: Record images of results and link them to their specific experiment, Drill down into your lab's storage locations, Manage orders and inventory with the shopping list, Retrieve protocols on your bench to execute experiments then automatically integrate results into your Labguru account

Now added to the mobile science page.



PhySyCalc is an interesting scientific calculator that lets you do full calculations but also lets you include the units. It also includes many useful mathematical functions, as well as a number of useful physical constants. Included also are the speed of light, and the mass of the electron, proton, and neutron, all with appropriate units, atomic weights, isotope weights, and isotope abundances.


PhySyCalc features include:

  • Intuitive, minimal buttons in portrait display for ease and speed of use
  • Quantity units supported in all calculations
  • Calculations entered in full before evaluating
  • Use of parenthesis within your calculations
  • Full featured scientific calculator
  • Left swipe display for unlimited undo. Makes it easy to find mistakes and correct them.
  • Right swipe display for redo
  • Two finger slide on display to reduce the number of significant figures
  • Complex numbers

Now added to the Mobile Science Page.


Mobile Science Page Updated

I’ve updated the mobile science page adding a few new applications.

3D Molecules Edit&Drill is designed to enable students to build, construct, modify and examine molecules in 3D.

CueMol viewer for iOS is an interactive macromolecular viewer for structural biologists. CueMol viewer allows the users to open and view the scene files made by the desktop version of CueMol, and the Protein Data Bank (PDB) format files, as well.

GLmol Free and open source 3D molecular viewer based on WebGL and Javascript. GLmol runs on newer versions of Firefox, Chrome, Safari or Opera. Internet Explorer is not supported. GLmol also runs on WebGL enabled safari in iOS.

iPharosDreams is a molecular visualization app for iPad that allows you to perform in-silico drug discovery. This app basically has functions that download protein structure files from Protein Data Bank, display 3D molecules, touch, rotation, zoom in/out. Hierarchy structure of molecules is shown with a table that select precisely components in a protein and related things. Above all, you can generate pharmacophores and analyze 3D protein-ligand interaction of biological macromolecules for in-silico drug discovery. You can select a ligand from a protein and generate a binding site from the selected ligand. From the binding site, also you can generate receptor based pharmacophores and get inspiration for good hit compounds interact with the protein well.

Many thanks to those who suggested links.


Living Molecules Updated

The Living Molecules iOS app has been updated, this version now activates the phones flashlight to better capture the glyphs in dim conditions.

The Living Molecules app allows you to turn chemical structures into a molecular glyph, which can be used on documents like posters, manuscripts or web pages. Anyone who has the app can use the camera to capture molecular glyphs, and bring the chemical data onto their device. A molecular glyph is the chemical equivalent of a QR code.


JSME: a free molecule editor in JavaScript

Another javascript-based molecular editor JSME was recently described in the Journal of Cheminformatics, JSME is a port of the very popular JME java applet.

The actual molecule editing Java code of the JME editor was translated into JavaScript with help of the Google Web Toolkit compiler and a custom library that emulates a subset of the GUI features of the Java runtime environment. In this process, the editor was enhanced by additional functionalities including a substituent menu, copy/paste, drag and drop and undo/redo capabilities and an integrated help. In addition to desktop computers, the editor supports molecule editing on touch devices, including iPhone, iPad and Android phones and tablets. In analogy to JME the new editor is named JSME. This new molecule editor is compact, easy to use and easy to incorporate into web pages.


Living Molecules

The Living Molecules app allows you to turn chemical structures into a molecular glyph, which can be used on documents like posters, manuscripts or web pages. Anyone who has the app can use the camera to capture molecular glyphs, and bring the chemical data onto their device. A molecular glyph is the chemical equivalent of a QR code.


The glyph contains just enough information to establish a source and identification for the data, so that the content can be downloaded from the internet and viewed:


I’ve been trying this out over the weekend and whilst it works, it looks like it is very resource intensive and my old iPhone 4 really struggled. This looks like an interesting project and it will be interesting to see how it develops.

I’ve added it to the list of mobile science applications.


ChemDoodle Mobile Updated

I just noticed that an update for ChemDoodle was available on my iPhone.

According to the release notes this includes

  • Support for the iPhone 5
  • IUPAC Naming
  • 3D coordinate generation and viewer
  • Added empirical formula to calculations
  • Added rotatable bond count to calculations
  • Added total electron count to calculations
  • Added vdW volume to calculations
  • Added complexity to calculations
  • Fixed slow performance issues on iPad in landscape mode
  • Fixed MolGrabber search issues
  • Fixed issue where the back button wouldn’t appear on the last help page
  • Fixed login issues
  • Performance improvements
  • General improvements and fixes

There is a page of mobile science applications here.


TB Mobile

There is an interesting article in the Journal of Cheminformatics regarding an app I’ve highlighted previously, TB Mobile: a mobile app for anti-tuberculosis molecules with known targets.

TB Mobile may assist researchers as part of their workflow in identifying potential targets for hits generated from phenotypic screening and in prioritizing them for further follow-up. The app is designed to lower the barriers to accessing this information, so that all researchers with an interest in combatting this deadly disease can use it freely to the benefit of their own efforts.


There are more mobile science applications listed here.


Four new mobile science apps

Four new mobile science applications from ZappyLab a provider of mobile and web applications for scientists. They focus on creating tools that are helpful to researchers and laboratory workers.

GrowthCurves is a portable spreadsheet for researchers working with cell cultures.

PubChase is a science literature search and recommendation tool, available online or on your mobile device

Lab Counter is a tallying app, specifically designed for the scientists and medical laboratory workers.

Tetrad is a utility for yeast geneticists to score yeast tetrad dissections.

They have all been added to the mobile science page.


SAR Table updated

The SAR Table app has had the ability to match scaffolds to molecules for a while now, but as of the latest release (1.3.4) just submitted to the AppStore, it will be able to match more than one scaffold at once. The actual process of performing the scaffold match is provided by a webservice (

More details here.


Elemental for iPad/iPhone updated

Dotmatics have announced an update to their chemical sketching application Elemental to version 1.5. No details of any changes are available.

There is a page of mobile science applications here.

Chocolat a text editor for Mac OS X, that combines native Cocoa with powerful text editing tools has been updated.

There are more text editors here.


Green Solvents updated

The latest version of Green Solvents (1.1) is now available on the AppStore. Worth noting is the fact that the app is now sponsored by the Royal Society of Chemistry.

There is a page of mobile science applications here.


Elemental for iPad/iPhone updated

Dotmatics have announced an update to their chemical sketching application Elemental. Version 1.4 includes an improved calculated properties engine.


There is a page of mobile science applications here.


A busy time for mobile science

There are a couple of things happening in the mobile science space that I thought I should highlight.

The SAR Table app is going through some major improvements at the moment. The recently added matrix view is being modified to make it more interactive.


Recently the Mobile Molecular DataSheet (MMDS) was updated with the ability to parse ChemDraw files in particular it understands reaction schemes.

It can extract reaction schemes, and reassemble them into the more highly structured form that MMDS uses, i.e. segregated into individual components, where each distinct part of the reaction is characterised as a reactant, reagent or product, and is described by name/structure/both, and stoichiometry.

The ChemSpider synthetic pages reactions are stored in Chemdraw format and can thus be imported into MMDS, the sequence of actions is shown here

There is also a presentation by Antony Williams describing work at the Royal Society of Chemistry to support mobile science.


The continued rise in mobile computing

The latest data from Net Applications is available and the continued rise in mobil computing is clearly seen. In January 2013 mobile devices account for nearly 12% of web usage, with iOS holding just over 60% and Android 24%. Blackberry languishes at under 2% and it remains to be seen whether there new offerings will revive the once market leading company. The iPad is the most popular mobile device followed by iPhone.

On the desktop it is pretty much unchanged, Windows still account for around 90% (with XP unchanged at 39%) and Mac just over 7%. Mac OS X 10.8 is the most popular Mac operating system.

There is a page of mobile science applications here.


SPRESImobile updated

With SPRESImobile, a wealth of chemical reaction information is readily available at your fingertips from a mobile device (iPhone, iPad). You can search the entire ChemReact database easily with this highly intuitive app

There is a page of mobile science applications here.


Mobile Molecular DataSheet Updated

I just noticed that version 1.4.1 of the Mobile Molecular DataSheet (MMDS) has just been submitted to the iTunes AppStore, and its notable new feature is the ability to select a datasheet and calculate structure-based properties. A new column is created for each selected property, and the calculation feature is applied to each row. The available properties currently include molecular weight/formula, log P, molar refractivity and topological polar surface area. The functionality is provided by the webservice.

There is more information on the Cheminformatics blog.

There is a page of mobile science applications here.


Search integration added to MolPrime+

Database searching has now been added to MolPrime+ for iOS. The latest version, 1.1, has been submitted to the AppStore and should be available soon. As soon as it is approved, it will be possible to easily search the PubChem and ChEBI databases, by name or structure, and use the results within the app.


There is a detailed description here

There many more iPhone/iPad apps on the mobile science page.


Cheminformatics workflows using mobile apps

Yet another publication describing the impact of mobile science.

We are perhaps at a turning point for making cheminformatics accessible to scientists that are not computational chemists. The proliferation of mobile devices has seen software or ‘apps’ developed that can be used for sophisticated chemistry applications. These apps can offer capabilities to the practicing chemist that are approaching those of conventional desktop-based software, while still apps tend to be focused on a relatively small range of tasks. Mobile apps that can pull in and integrate public content from many sources relating to molecules and data are also being developed. Apps for drug discovery are already evolving rapidly and are able to communicate with each other to create workflows, as well as perform more complex processes, enabling informatics aspects of drug discovery (i.e. accessing data, modeling and visualization) to be done anywhere by potentially anyone. We will describe how these cheminformatics apps can be used productively and some of the future opportunities that we predict.

There is a page of mobile science applications here.


Green Solvents

Mobile science continues to make inroads, this publication describes the work to make Green Chemistry information more accessible.

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses DOI

There is a page of mobile science applications here.



Datasets are ubiquitous in chemistry research and education. For fields involving organic chemistry, these datasets often take the form of Structure data files (SD files). Although an assortment of tools can present SD files on desktops and laptops, few options exist for doing so on increasingly-useful tablets and phones StructureMate™, aims to bring chemical structure dataset analysis and visualisation to a much wider range of devices. This Universal app runs on both the iPad/iPad Mini and iPhone/iPod Touch families, with custom-built interface for each.


There many more iPhone/iPad apps on the mobile science page.



BioGPS free extensible and customizable gene annotation portal, a complete resource for learning about gene and protein function.


Now added to the mobile science page.


A collection of mobile science apps

Labguru for iPad is a companion app to the Labguru web application. The app enables Labguru users to conduct and update their experiments from the lab bench. The app makes it possible to run and track multiple experiments, record notes and results while performing an experiment, and to sync the data with the Labguru web application.

My Lab, your iPAD is now a lab notebook, protocols organizer, lab inventory and much more. My lab was conceptualized and developed under the scientific expertise of Mahendra Rao MD PhD and Hue Medscience. My lab is a customizable app that lets you keep your lab data private and enables sharing of the content you want enabling full control of your files. My Lab also includes direct access to Dropbox to store your files for easy access from anywhere

BioTechniques The International Journal of Life Science Methods – Now on Your Mobile Device BioTechniques provides open access to high-quality, peer-reviewed papers on laboratory techniques and protocols. Now in its 52nd volume, BioTechniques has over 80,000 print subscribers worldwide.

Oracle Oracle Business Intelligence Mobile for Apple iPad and Apple iPhone is a mobile analytics application that allows users to view, analyze and take action on Oracle Business Intelligence content.

The Journal of Cell Biology app allows immediate access to full-text articles. The original international cell biology journal, JCB now travels wherever you do. You can read full-text articles anywhere at anytime, even without a network connection. The app, designed for easy reading and browsing on any iOS device

Life Technologies Protocols App provides quick, convenient access to popular Applied Biosystems or Invitrogen product protocols. Each protocol is presented with concise step-by-step instructions, along with easy access to the complete product manual

PNAS, the official journal of the US National Academy of Sciences, is an authoritative source of high-impact, original research that broadly spans the biological, physical, and social sciences. The journal is published daily online in PNAS Early Edition and weekly in print. Easily access the PNAS table of contents and full text articles directly from your mobile device.

Mol Biology Get all the latest research findings from Molecular Microbiology, including articles yet to be published in an issue. Our iPad-optimised design provides the best browsing experience possible. With a few simple clicks you can quickly and easily move between articles, images and more.

MIQE - qPCR helps you in reviewing scientific works and checking your own experiments, when qPCR is involved. Check your project's compliance to MIQE in minutes, have all required references to hand, and follow qPCR events and new

Cell Imaging HD This mobile app is designed to help you find fluorescent dyes, reagents and protocols for cell biology related fluorescence microscopy applications.

BioLegend Tools , this application provides you with important information about your mouse and human CD Molecules, Cytokines and Chemokines. It also includes BioLegend pathway posters, an antibody usage calculator, and a lab timer.

There is an extensive collection of apps for science on the mobile science page.


15 mobile apps in Life Sciences

Last October when FierceBiotech IT rounded up the top apps in life sciences, the industry was just coming to terms with the potential of mobile devices. Now life science software providers are waking up to the fact that mobile is more than an opportunity, it is a necessity. It is increasingly hard to envisage a successful software company that lacks a mobile strategy.

Read more: 15 mobile apps in Life Sciences - 2012 - FierceBiotechIT

There is an extensive collection of apps for science on the mobile science page.


SPRESImobile 2.0 now available: full reaction searching SPRESImobile 2.0 now available: full reaction searching

The SPRESImobile app provides access to InfoChem‘s SPRESI database. It runs on Apple iOS devices (iPhones, iPods and iPads) and is free on the iTunes AppStore. The latest version extends the search capabilities to include searching by reaction: various types of exact, substructure and similarity searches can be performed. Furthermore, it is now possible for existing customers of SPRESI to provide their user credentials within the app, which unlocks the entirety of the database content, rather than the default curated ChemReact subset that is made available to all.

More apps are on the mobile science page


ChemDoodle mobile updated

ChemDoodle mobile has just been updated

ChemDoodle Mobile is a calculator for drawn organic structures. There are four main windows: Draw, Calculate, Spectra and Help. The Draw window shows a typical ChemDoodle sketcher, where you can draw and store your structures. The Calculate page calculates properties and the Spectra page simulates NMR spectra. All spectra are interactive. The Help page contains a detailed help guide.

Calculations 1. Molecular Formula 2. Molecular Mass 3. Monoisotopic Mass 4. Degree of Unsaturation 5. Hydrogen Bond Acceptors 6. Hydrogen Bond Donors 7. Average Molecular Polarizability 8. Molar Refractivity 9. Polar Surface Area 10. logP Spectra 1. Mass Parent Peak (Isotopic Distribution) 2. 1H NMR 3. 13C NMR

There are more apps on the mobile science page


RCSB Protein Data Bank app

The RCSB Protein Data Bank (PDB) mobile app is a new application that provides fast, on-the-go access to the RCSB PDB resources. The app enables the general public, researchers and scholars to search the Protein Data Bank and visualize protein structures using either a WiFi or cellular data connection. Search the entire PDB database, view the latest protein structure entries to be released, access your MyPDB account, view the entire catalog of Molecule of the Month, airplay support for high resolution screens and more.

Now added to the mobile science page


Four more mobile science apps

I’ve added four more apps to the mobile science page.

The Aldrich Handbook of Fine Chemicals for your iPad, Convenient alphabetical browsing of chemical substances in list or grid view Substance pages with key technical properties, chemical structures, and links to corresponding products on for additional information,Ability to search by product name, synonym, CAS number, and product number with alphabetically returned results.

Molarity a chemistry calculator tool that generates lab-ready directions describing how to prepare an acid or base solution of a specified molarity or normality from a concentrated acid or base solution. A second tab includes a general molarity function that calculates the mass of any reagent needed to prepare a given volume of solution of desired molarity. A third tab features a stock dilution function that calculates how to dilute a stock solution of any known molarity to your desired volume and molarity.

HPLC Calc Calculates conditions for transfer of an isocratic or gradient method from one HPLC column to another. Recommends flow rates for analytical columns. Allows method scaling from microbore through preparative column range based on the 2 sets of column variables (column length, column I.D., particle size) and current method conditions (flow rate, injection volume, pressure, run time, equilibration time).

CloningBench Restriction Enzyme Finder - Search by cut-site, name or buffer type, obtain technical data that you can share easily with others and order directly from your mobile device. Double Digest Finder - Find the correct buffer and concentration when digesting DNA with two restriction enzymes. Competent Cell Selection Guide - Quickly find the right competent cell for your cloning application and order easily. Search for chemically competent or electrocompetent cells, desired transformation efficiency, specialized application or packaging format that suits your needs.


iSpartan and iSpartan server

I was wondering when someone would use an iPad as the front-end to a fully featured modelling package running on a remote server, looks like Wavefunction have done a pretty impressive job with taking their sophisticated Spartan computational chemistry package from the desktop to mobile devices.

iSpartan creates molecules as familiar 2D sketches, directly converts these into 3D structures, and calculates low energy conformations. Atomic and molecular properties, NMR and infrared spectra, molecular orbitals and electrostatic potential maps are available from a 5,000 molecule subset of the Spartan Spectra and Properties Database (SSPD). The database may also be searched by substructure. Properties, spectra and graphical models of molecules in the SSPD subset are available for examination.

iSpartan Server is an available add-on to the iSpartan app. iSpartan Server installs on a Windows or Macintosh computer and converts iSpartan from an application whose primary utility is sketching molecules in 2D and visualizing them in 3D, into an open-ended molecular modeling research tool providing access to the full Spartan Spectra and Properties Database (SSPD), currently ~170,000 molecules) and to the computational engines used to produce the data in the SSPD. For molecules not included in the database, connection to iSpartan Server supports calculation of structures, properties, and spectra for all user generated molecules from iSpartan running on the iPad, iPhone, and iPodTouch.


There is a listing of science apps for iOS here


ChemFormula added to mobile science page

ChemFormula is a molecular formula and weight calculator ideal for students and anyone else who needs to quickly translate arbitrarily complex formulas into empirical formulas with molecular weights. Written by chemists, it includes support for a large number of common chemical abbreviations, functional groups, and protecting groups.


There is a listing of science apps for iOS here.


ODDT Publication

There is a paper describing ODDT Open Drug Discovery Teams app.

Investigators of rare and neglected diseases can access some of the latest research in the field, plus data about the disorders themselves, through a recently launched free app for Apple devices.


Approved Drugs App

The Approved Drugs app, which came out on the iTunes AppStore just a few days ago, is about to get its first update, whenever v1.0.1 gets approved. The update deals with the loading performance that currently incurs a bit of a hit when the app first loads, and can overload older devices that have less memory (i.e. crash). The reason the loading time does/did take awhile is that the data for 1300 drugs with 2D & 3D structures, enumerated tautomers, and various other adjunct data uses up quite a bit of memory, and it needs to be randomly accessible. The XML datasheet format used to store the data is suitable for streaming, but not at all for accessing arbitrary data entries without loading the whole thing into memory. The solution is a little bit inconvenient: invent a custom format for the read-only data that is indexed, so the app can rapidly scan the contents, in any order, without having to parse it all first.


Beilstein Journals App

Beilstein Journals App is available free of charge for iOS. Use this app to read all articles of the two Open Access journals Beilstein Journal of Organic Chemistry and Beilstein Journal of Nanotechnology.


Have a look at the mobile science page for more science apps for the iPhone and iPad.


iMolview 1.5 released

Molsoft has just released a new version of iMolview an app that lets you browse protein, DNA, and small molecules in 3D on the iPhone and iPad.

The key new features include:

  • support for high resolution retina display in iPad3
  • simultaneous display of multiple proteins and superposition
  • side-by-side stereo
  • new tools for measuring and displaying distances and angles
  • export fully interactive chemical spreadsheets from ICM-Chemist to the iPad


There is also a video of iMolview in action

Have a look at the mobile science page for more science apps for the iPhone and iPad.


Approved Drugs app added to mobile science page

The Approved Drugs app contains over a thousand chemical structures and names of small molecule drugs approved by the US Food & Drug Administration (FDA). Structures and names can be browsed in a list, searched by name, filtered by structural features, and ranked by similarity to a user-drawn structure. The detail view allows viewing of a 3D conformation as well as tautomers. Structures can be exported in a variety of ways, e.g. email, twitter, clipboard

There is a listing of science apps for iOS here.


ChemSpider mobile updated

ChemSpider Mobile v1.1.1 released

There is a listing of science apps for iOS here.


iKinasePro Universal

iKinasePro is now a universal app running on all iOS devices. iKinasePro for iOS4 provides access into Eidogen-Sertanty's Kinase Knowledgebase (KKB) with fast and powerful substructure-, similarity-, and super-similarity searching capability. In addition, you can search the kinome by target name, by finger-drawn chemical structures, and/or tap through a vast array of ring structures to circumnavigate the Kinome from several different perspectives

There is a listing of science apps for iOS here.


SPRESImobile added to mobile science page

SPRESImobile is an app for Apple iPod, iPhone and iPad mobile devices, developed in collaboration with Eidogen-Sertanty. It provides direct access to ChemReact, a subset of the SPRESI structure and reaction database, which contains more than 400,000 unique reaction types and the related references.


There is a listing of science apps for iOS here.


MMDS UI updated

One of the challenges of creating apps for mobile devices is making functionality available via the user interface and the limited real estate. The UI of the mobile molecular data sheet (MMDS) has been updated to addresses a minor but persistent inconvenience: previously, the main command bank had to be open in order to exit from any of the editor panels.


There is a listing of mobile science apps here.


Reagents added to mobile science apps

Reagents, This application details the structures and functions of >80 reagents encountered in typical introductory organic chemistry courses.


Siri voice control of cloud computing

In this screencast BioTeam shows how it can orchestrate an Accelrys Pipeline Pilot experiment running on a remote cloud (BT Compute) via Apple iOS Siri voice control.


ODDT Released

Open Drug Discovery Teams (ODDT) is now available on the iTunes Store.

The idea behind ODDT is that there are many rare of neglected diseases that might benefit from collaborative efforts from scientists from multiple disciplines, ODDT is an application that supports informal interactions, provides a means to explore relevant information in a flipboard like interface in particular information tagged by other scientists with similar interests. The image below gives you an idea of the topics currently discussed.


This slideshow explains the genesis of the project, and how it has evolved.

So why not fire up iTunes and download the free app and get involved?


JSDraw2 interface updated for touchscreens

JSDraw2 interface is changed a lot to fit the touch user experience: 1. The default button sizes are much bigger for fingers to touch 2. For smaller screen size, the toolbar buttons are smartly grouped and shrinked.  So even for phone screens, the JSDraw toobar is much easier to use 3. Zooming, moving, rotating and undo/redo gestures are fully implemented



Mobile Molecular Datasheet has been updated

The Mobile Molecular DataSheet (MMDS) has been updated. Two major usability enhancements:

(1) Additional tool banks on the left and right side of the sketcher provide simplified drawing tools that are more familiar to users of desktop chemical drawing software.

(2) A tooltip system provides tips, live demonstrations and links to documentation.


SPRESImobile added

SPRESImobile provides direct access to ChemReact, a subset of the SPRESI structure and reaction database, which contains more than 400,000 unique reaction types and the related references. SPRESImobile allows searching by name and structure queries, exact, substructure and All-in-one (Flex) search. There is a list of iOS applications on the mobile science page.


Brain Lab

I’ve just added Brain Lab to the list of mobile science applications Brain Lab is a brain cell simulator, currently it offers

  1. A passive integrate and fire model
  2. A full Hodgkin-Huxley model with sodium and potassium channels
  3. A Library to learn more about brain science

Brain Lab offers real scientific brain cell models that can be used by anyone, no matter if you are a student, a scientist, or someone who is just interested in brain science. To carry out your experiments, they have set up a Lab for you with all the necessary equipment. If you need to brush up your brain science knowledge or look up a specific technical term, you can go to your Library and read it up. 


Open Drug Discovery Teams iOS app alpha test

The Open Drug Discovery Teams (ODDT) project is a mobile app primarily intended as a research topic aggregator of open science data integrated from various sources on the internet. It exists to facilitate interdisciplinary teamwork and to relieve the user from data overload. Initial research topics include areas of chemistry and adjacent molecule-oriented biomedical sciences, with an emphasis on those which are most amenable to open research at present. The ODDT project uses a free mobile app for iOS-based devices (iPhone, iPod and iPad) as the hub. The app has a Flipboard-inspired interface, and serverside infrastructure for hosting data and value added services. The project is open to participation from anyone, and much of the content is derived from public sources but is amenable to commercial data input and they are now looking for alpha testers. One of the key components is a back-end server that is in charge of monitoring the appearance of tweets with certain hash tags (#tuberculosis, #malaria, #hivaids, #huntingtons, #sanfilipposyndrome and #greenchemistry).

There is a screencast here to give you an idea of the functionality.



VVI® today announced the availability of Vvidget Code, its Graph SDK for iPhone, iPad and Mac, version 10.7.6, bringing the following improvements:

The features are extensive and shown by the Graph app on the iTunes and Mac App Store. All the graphs in those applications are now available in the new version. See the links: Graph for iPhone, iPad and iPod touch and Graph for Mac to install those applications and test the Vvidget Code Graph SDK.


iOS Simulator

A great tip from Dan at Dotmatics, if you want to know how your website might look on an iPhone/iPad use the iOS Simulator in the developers tools.



A chart & graph library for iOS and Mac OS X developers.

  • Fully native Objective-C library for direct, easy use in any iOS XCode project.
  • Several samples and demo projects to make integration and getting started a snap.
  • Over 50 powerful graph types, including bar, line, area, pie, scatter, bubble and waterfall.
  • An easy-to-use yet powerful object oriented API gives you full control over your charts with a minimum of effort.
  • Real 3D graphs with controls to zoom, pan, rotate and skew!
  • Adjust and control every element on every chart. Multiple Y-axis, depth effects, reference lines, scale controls and much more.
  • The full power of the PGSDK (charting library of choice for MicroStrategy, IBM/Cognos and many more) now for your mobile application!


Added 3 apps to Mobile Science Page

iFormulas is a clean, simple, easy to use mathematical formula reference guide. Formulas : Algebra, Calculus, Chemistry, Geometry and Trigonometry. Over 380 formulas, definitions, laws, properties, etc.

MyCalculator is an innovative 2D and 3D graphing calculator featuring One Touch Graphing™ and an innovative memory system to store and recall answers. Just touch the answer bar to store numbers in multiple memory slots.

MathStudio, formerly SpaceTime, is the most comprehensive math app available for iPhone and iPad. Whether you need a simple calculator to do your finances or a replacement for your TI graphing calculator,


MolPrime added to mobile science page

MolPrime is a chemical structure drawing tool based on the unique sketcher from the Mobile Molecular DataSheet

Added to the Mobile Science Page.


Chirys Draw added to mobile science page

Chirys Draw is an innovative, best-in-class application for drawing publication-quality molecular structures and reactions. Designed from the ground up for the iPad, Chirys Draw takes advantage of unique multi-touch capabilities to make drawing molecular structures and reactions easy and accurate. Chirys™ Sketch is an innovative, best-in-class application for drawing publication-quality molecular structures and reactions. Designed and built from Chirys Draw, the iPad version, Chirys Sketch takes advantage of unique multi-touch capabilities to make drawing molecular structures easy and accurate.

There are many more applications on the mobile science page.


Added CMol to mobile science page

CMol is a molecular viewer designed specifically for the iPad, iPhone and iPod touch, offering a more powerful system for displaying and understanding biological molecules than has yet been seen on any iOS device.

There are many more applications on the mobile science page.


Recent MMDS improvements: drawing and renderinge

The Mobile Molecular DataSheet (MMDS) v1.3.7 has had a bit of attention to the sketching interface, and now makes available the most commonly used small ring templates from the context menu:

There is a page of mobile apps for science here


RSC Mobile

RSC Mobile is a mobile app which provides up-to-the-minute access to RSC journals. Full text HTML and PDF access via wireless networks for subscribing institutions/organisations. The latest news from the RSC Publishing Platform. Ability to save articles for offline reading - and to save the abstract for articles where the reader doesn't have full text access. Sharing of content via email, Twitter or Facebook.

There is a page of mobile apps for science here


SAR Table added to mobile science page

SAR Table designed for creating tables containing a series of related structures, their activity/property data, and associated text. Structures are represented by scaffolds and substituents, which are combined together to automatically generate a construct molecule.

There is a page of mobile apps for science here

Mobile apps for chemistry in the world of drug discovery

An extensive review of mobile apps that might be useful for scientists.

Mobile apps for chemistry in the world of drug discovery

Antony J. Williams, Sean Ekins, Alex M. Clark, J. James Jack, Richard L. Apodaca
Drug Discovery Today
Volume 16, Issues 21-22, November 2011, Pages 928-939

Mobile hardware and software technology continues to evolve very rapidly and presents drug discovery scientists with new platforms for accessing data and performing data analysis. Smartphones and tablet computers can now be used to perform many of the operations previously addressed by laptops or desktop computers. Although the smaller screen sizes and requirements for touch-screen manipulation can present user-interface design challenges, especially with chemistry-related applications, these limitations are driving innovative solutions. In this early review of the topic, we collectively present our diverse experiences as software developer, chemistry database expert and naïve user, in terms of what mobile platforms could provide to the drug discovery chemist in the way of applications in the future as this disruptive technology takes off.

There is a page of
mobile apps for science here

Siri knows Chemistry

Siri knows Chemistry

Visual model building on your iPad

Visual model building on your iPad

Mobile apps for chemistry in the world of drug discovery

Mobile apps for chemistry in the world of drug discovery Read More...

Mobile Science

Added a presentation to the Mobile Science Page.

ChemSpider Mobile

ChemSpider Mobile allows you to search the ChemSpider chemical database Read More...

Mobile Science Updates

SXSW Music downloads

Mobile Science Page Updated

Mobile Science Page Updated

Data Roaming

Since people will soon be embarking on their summer travels I thought I’d remind people to turn off data roaming whilst abroad Read More...

Updated Mobile Science Page

Updated the mobile science page.

Smart Phones, a Powerful Tool in the Chemistry Classroom

Publication on the use of smart phones in the classroom. Read More...

ChemDoodle Mobile

ChemDoodle Mobile a calculator for drawn organic structures.


iMolview is an app for the iPhone and iPad that lets you browse protein, DNA, and drug molecules in 3D Read More...

Yield101 added to mobile science page

Yield101 added to mobile science page

Designing Cheminformatics apps for the iPhone

Basic primitives for molecular diagram sketching

MObile Reagents Updated

MObile REagents (MORE) updated


Reaction App for iPhone/iPad etc.

Mobile Science

I’ve updated the mobile science page with a couple of new applications. Read More...

iPhone apps for Geologists

I’ve updated the mobile science page adding a selection of applications that would be useful to geologists. Read More...

Mobile Science Page Updated

Mobile Science Page Updated

Reviews of iPad apps for scientists

Reviews of iPad apps for scientists

MMDS and chemical reactions

MMDS and chemical reactions

Mobile Science Page Updated

Mobile Science Page Updated

Another iPhone/iPad app

MObile REagents (MORE) is a scientific app that gives you access to ~680,000 reagents for organic synthesis. Read More...

Mobile Science Page Updated

Updated the Mobile Science Page.
iResearch was created to allow the user to read American Institute of Physics article content offline and store articles locally. The application caches all content that it receives, and does require a wireless or wifi connection to obtain the content initially and to subsequently update that content.


Added DataAnalysis a general purpose iPad App for the plotting and analysis Read More...

Graphing apps for iPhone/iPad

I’ve just updated the Mobile Science page of scientific applications for iPad/iPhone/iPod Touch. I’ve added a collection of graphing/plotting applications from VVI, these include Graph, Scatter Graph, Least squares and Vvidget. Read More...

Insensitive Updated

Updated apps for the iPhone/iPad.

Developing Apps for Mobile Science

The latest issue of Journal of Cheminformatics has a paper by Alex Clark describing the work that went into creating a chemistry application for mobile devices including iPad, iPhone and Blackberry. Read More...

MMDS Updated

The iOS (iPhone, iPad, iPod) version of the Mobile Molecular DataSheet version 1.1 is available on the iTunes App Store. Read More...

Mobile Science Updated

I’ve updated the Mobile Science page of scientific applications for iPad/iPhone/iPod Touch.


Math Touch added

Math Touch added to Mobile Science Page.


More Science Apps for iPhone/iPad

I’ve updated the Mobile Science page of scientific applications for iPad/iPhone/iPod Touch.



Added iProtein to the mobile science page

iOS overtakes Linux

The latest marketshare data is in from Net Applications, perhaps the most notable aspect is that they have decided to now merge the data from iPad, iPhone and iPod touch into a single category "iOS". The combined iOS numbers now account for more than 1% of the online browsing share and overtake Linux to become the third most common OS behind Windows (91%) and Mac (5%). I’ve noted the rise of mobile browsing previously and it now accounts for nearly 3% marketshare up from 1% a year ago.

MMDS Website

The Molecular Materials Informatics company website has been redesigned. Read More...

The Mobile Molecular DataSheet is released on iPhone

The Mobile Molecular DataSheet (MMDS) provides a way to view and edit chemical structure diagrams on an iPhone, iPod or iPad Read More...

Mobile web browsing continues to grow

Latest market share info from Net Applications.


iPhone Development Books

Forthcoming iPhone 4 Development Books.

iOS4 Update

iPhone software update fixes HTML5/canvas text rendering and animations run smoothly for ChemDoodle Web components. Read More...

Mobilizing Chemistry - Chemistry in Our Hands

Antony Williams (aka ChemSpiderman) has published a talk he gave on “Mobilizing Chemistry - Chemistry in Our Hands” on slideshare Read More...

iPad market share

The May online market share data from Net Applications. Read More...

Mobile Science

Updated the Mobile Science page of apps for iPhone and iPad Read More...

Scientific Apps for iPhone and iPad

I created a list of scientific applications available for the iPhone and iPad. Read More...

iPhone to iPad development

Discussion on iPhone to iPad development

Mobile Chemistry

An article for Chemistry World on the way that chemistry is being displayed on mobile platforms Read More...

Papers for the iPad

Papers for the iPad

iPhone Apps for Chemistry

Updated list of Chemistry application for the iPhone (and I assume iPad?). Read More...

iPhone Apps

A collection of iPhone apps that might be of interest. Read More...

TouchPlot for iPhone Updated

TouchPlot 4.0 is a grapher application for the iPhone and iPod touch, that allows users to create interactive graphs and plots directly on the iPhone Read More...

iPhone Programming Course

The hugely successful Stanford iPhone programming course is running again. Read More...

NIOSH Chemical Hazards IPhone application

The NIOSH Chemical Hazards application is an IPhone implementation of the NIOSH Pocket Guide to Chemical Safety. Read More...

ChemMobi:- Chem app for iPhone

Uses Symyx, ChemSpider and Discoverygate webservices to access online chemical information. Read More...

Stanford iPhone course downloaded 1 million times.

The Stanford iPhone programming course has now been downloaded from iTunes 1 million times. Read More...

iPhone Development

Offers on iPhone development books.

iPhone Course

Auditors group for the iPhone Application Development course in Stanford. Read More...

iPhone Development

iPhone programing course now online.

Compounds for iPhone

Compounds for iPhone

iPhone SDK

iPhone SDK has been updated


New iPhone application.

iPhone Application

Solutions another iPhone application.

News Snippets

Just back from vacation, here are few snippets of news. Read More...