Macs in Chemistry

Insanely Great Science



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.


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



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.



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.


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.


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


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.


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.


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.



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

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.

Mobile Science Updates

SXSW Music downloads

Mobile Science Page Updated

Mobile Science Page Updated

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.

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 Science Page Updated

Mobile Science Page Updated

MMDS and chemical reactions

MMDS and chemical reactions