Macs in Chemistry

Insanely Great Science

A review of ChemDraw 17

ChemDraw is a very established chemical drawing package that probably set the standard for publication quality chemical drawing. However, on the Mac platform in particular I think it is true to say Cambridgesoft have taken their eye off the ball and released versions that were not up to their usual standard.

ChemDraw 17 is in someways a fresh beginning you can read the full review here.

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A review of FAst MEtabolizer 2 (FAME2)

 

FAME DOI is a collection of random forest models trained on a comprehensive and highly diverse data set of 20,000 small molecules annotated with their experimentally determined sites of metabolism taken from multiple species (rat, dog and human) designed to predict sites of metabolism. FAME 2 DOI builds on this work to improve accuracy ,in addition FAME 2 uses a slightly modified version of the visualization developed by Patrik Rydberg and implemented in SMARTCyp using ChemDoodle Web Components.

Full review is here.


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Review of ChemDoodle3D ver3

I've just written a review of the latest version of ChemDoodle3D

ChemDoodle 3D is a scientific visualization platform with a focus on user customizability and universal support. Just like its 2D counterpart, all of the graphics are fully customizable and controllable. The large feature set is well organized for intuitive access and we develop ChemDoodle 3D to work with the vast majority of graphics cards in use.

chemdoodle3Dver3_proteins

ChemDoodle3D really excels at the creation of high quality publication ready graphics, the ability to specifically select every atom or bond enables the user to precisely create the desired image. It performs well using modest hardware that would be accessible to any student. Perhaps one of the real attractions however is the ability to use the ChemDoodle Web Components to easily share structures via the web.

Read more…

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iScienceSearch

 

iScienceSearch is an internet search portal for scientists that allows you to perform a search across multiple data sources with a single query. I wrote a review a while back but it has undergone several updates since then and has been significantly expanded.

iScienceSearch allows both text and structure based searches, but the really interesting thing is that when you do a search using a single query item it automatically searchs in the background for other synonyms, structure, CAS Registry Number, InChI etc.

The screenshot below (click to enlarge) was generated using a structure-based query, as you can see the search results also include the results from text-based queries using synonyms. The filters on the left-hand side allow you to sort and filter the results to allow you to focus on the most relevant information.

isearch

The searching is free and requires no registration.


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Tided up Software reviews

 

Sent some time updating the software reviews, many thanks for the readers who reported broken links.


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A Review of Medicinal Chemistry Toolkit

 

The Medicinal Chemistry Toolkit is one of the best examples yet to show how mobile devices are making an impact in science. It is becoming the "swiss army knife" for medicinal chemists with an increasing calculators that are critical for drug design. To be honest I think a lot of biologists will find it useful as well.

mctoolkit

You can read the full review here.

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A review of Wizard Pro

 

When I first started the list of data analysis packages for Mac OS X it was a fairly short list, over the years the list has grown and the diversity of packages increased. From free packages like R to enterprise applications like IBM SPSS costing thousands. Some packages are enormously powerful but have a ferocious learning curve, whilst others are very easy to use but have only very limited capabilities. Wizard is an intuitive data analysis tool, designed from the ground up to be readily accessible but still retain the power of the sophisticated command line driven applications that only seem suitable for programmers. Wizard Pro allows the user to explore the data interactively without the need to learn a programming language. Read more here.

Update

I should have added Wizard Pro runs under Yosemite and is on the list of Yosemite compatible applications, and has just been updated to version 1.6.7 (Feb 27th).

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Clipboard Managers

 

I’ve updated the page of clipboard managers, correcting a couple of broken links and adding a few new apps that readers have sent me details of.

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Clipboard managers

 

I’ve updated the list of clipboard managers, there are a couple of new additions and a few updated products.

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Clipboard Managers

 

This is an update to a blog post from early 2013 incorporating some valuable readers comments.

For many years I’ve used the excellent Clipboardsharing to exchange the clipboard contents between my laptop and desktop machines, it also supports multiple clipboards. However it is not supported under Mac OS X 10.7.x (Lion) and the developer website seems to have disappeared. I spent a while looking at various alternatives and I thought I’d summarise my findings.

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A Review of StarDrop 5.3

I’ve just written a review of Stardrop an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery that has recently been updated.

  • Virtual Library Enumeration – The Nova plug-in module for StarDrop now has the added ability to quickly and easily enumerate a virtual library based on a template scaffold that you define with substitution points and variable fragments. You can sketch the groups to substitute at each point, select them from a user-defined or centrally administered library, or take them from a decomposition of another series using the R-group analysis tool in StarDrop
  • Data visualisation - now allows you to apply interactive filters to your graphs and plots to quickly focus on the most interesting compounds. StarDrop now also supports the analysis of dates allowing you to explore variations of properties or scores with time
  • Clustering - this new tool enables you to easily identify groups of similar compounds within a data set, based on either their structural similarity or properties
  • Dataset Filtering - this helps you to remove compounds from a data set with unwanted sub-structures or property values. You can define any number of criteria with which to filter a data set
  • Duplicate Removal - when combining compound data from multiple sources it’s common to end up with multiple copies of the same compound in a single data set. The duplicate removal tool makes it easy to find these and choose the entries that you want to keep.
  • ADME QSAR – new model for predicting log([Brain]:[Blood]) (the old model remains available for consistency with previously calculated results)
  • StarDrop now includes a FieldAlign module, using Cresset's molecular Field technology, provides a unique, 3-dimensional (3D) insight into the biological activity, properties and interactions of your compounds.

There is a comprehensive list of software reviews here.



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A comparison of clipboard managers

This is an update to a blog post from early 2012.

For many years I’ve used the excellent Clipboardsharing to exchange the clipboard contents between my laptop and desktop machines, it also supports multiple clipboards. However it is not supported under Mac OS X 10.7.x (Lion) and the developer website seems to have disappeared. I spent a while looking at various alternatives and I thought I’d summarise my findings.

I should add I had a pretty clear view on my needs.

  • Exchange clipboard contents (text and images) between laptop and desktop machines running Lion
  • Have multiple clipboards
  • Ability modify text e.g. remove formatting

Nice to have

  • Keyboard shortcuts
  • Option to encrypt clipboard contents before transfer
  • Also exchange clipboard contents with iOS devices

Clipboard Evolved

Clipboard Evolved features a clipboard-like window for managing clips, a menu bar icon, and now a cover-flow interface for quickly pasting clips. It supports both text and images, and Clipboard Evolved has eight "complex" animation options to choose from: Ripple, Copy Machine, Star Burst, Irregular Holes, Disintegrate, Swipe, Crystallize, and Dissolve. It does not support clipboard sharing.

ClipMenu

ClipMenu is a clipboard manager that supports a number of text and images types including Plain text, Rich Text Format (RTF), Rich Text Format Directory (RTFD), PDF, Filenames, URL, TIFF image, PICT image. The clipboard history can then be accessed via an icon in the menu bar or via a shortcut key. ClipMenu can manage re-usable text as snippet. You can select it from menu and paste it anytime. It does not support clipboard sharing.

Clips

Clips automatically generates and arranges copied items into Application-specific clipboards, these can then be accessed via a Finder like interface or via an icon in the menu bar. It also supports live search so you don’t have to scroll through them, just start typing in the Clips Board or Organizer and non-matching items will fly off the screen instantly. It does not support clipboard sharing.

Clyppan

Clyppan is a clipboard history application that keeps a list of text you have copied to the clipboard, these can then be accessed via an icon in the menu bar. Clyppan only supports text clippings, but the history is searchable and pressing the spacebar will give you a Quick Look-style preview of the clipping, it also does not support clipboard sharing.

CopyLess

CopyLess supports all data types supported by the Mac OS X clipboard and has inline searching and Quicklook integration to allow you to check what you are pasting, it also keeps track of the application the data was copied from. It does not support clipboard sharing.

CopyPaste Pro

CopyPaste Pro is a popular clipboard history tool that can then be accessed via an icon in the menu bar or a graphical browser, CopyPaste Pro also has a selection of clipboard tools that allow the user to manipulate the data on the clipboard. It also allows the creation of archives to store clips for later use. It does not support clipboard sharing.

CuteClips3

CuteClips 3 is a recent update, it supports text and images which can then be selected from a list. It supports shortcuts and has an extensive list of keyboard shortcuts for manipulating the list and pasting options. It does not support clipboard sharing.

iClip

iClip supports copying plain-text, rich-text, images, audio, video, or files and all can be accessed in a rather neat iClip dock that sits on the side of the screen, you either drag and drop to and from the iClip history bins or copy and paste. It is possible to preview images in clip bins which might be very useful if you are working a lot of the time with images. It supports keyboard shortcuts, but does not have clipboard sharing.

Jumpcut

Jumpcut is an open source application that provides multiple clipboards. Every time you copy some text it is added to the Jumpcut stack, these can then be accessed via a scissors icon in the menu bar. Alternatively you can view the list via a hot-key. It does not however support images and as far as I can tell no plans for clipboard sharing.

Paste Master

Paste Master is configured by a preference pane that allows you to save multiple clipboards and be able to paste them again later, it displays the clipboards in a grid display, there is also access via a menu bar icon. Paste Master recognises certain text types, URLs, phone numbers, addresses and allows formatting as you paste. There is the option to save particular sets of clipboards, and several hotkey options. There is no clipboard sharing.

PTHPasteboard Pro 4

PTHPasteboard is comprehensive clipboard manager that supports multiple text and image clipboards, these can then be accessed via a customisable icon in the menu bar or from a floating window, clicking on an item in the clipboard history displays the application that the data was copied from and for text items shows the number of lines/words/characters and for images the size. PTHPasteboard also supports filtering of clipboard text allowing you to convert to unformatted text, convert to lower/upper case, change to Mac/Unix/Windows line endings. There is also a custom filter dialog that allows you to build your own filters for example to convert a list from a text document into an html list. It also allows the creation of custom clipboards. PTHPasteboard PRO's Syncing support takes advantage of Mac OS X's Bonjour technology to seamlessly sync your pasteboard items across multiple machines.

Savvy Clipboard

Savvy Clipboard holds a list of items that you copied — text fragments, graphics, URLs, multimedia data, or links to files — and lets you access them using this list from either a floating window or menu bar icon. You just select the needed item from the list, and it is ready to use from the system Clipboard, so you can paste it anywhere you want. While it is possible to export a list and transfer to another computer it does not support clipboard sharing.

ShadowClipboard

ShadowClipboard is another fairly comprehensive application, with unlimited clipboard sets, clipboard sharing, clipboard filtering and clipboard set backups, the clipboard history can then be accessed via an icon in the menu bar or from a window. It supports keyboard shortcuts, and shadowClipboard uses Apple's ZeroConf networking called Rendezvous. shadowClipboard clients will automatically recognise each other on a local network.

Stuf 2

Stuf 2 has a different way to share clipboards in that Stuf stores your clippings and can share them with any other Stuf users, even in a different country, with your permission of course. Stuf can use any network drive to share clippings, but they really recommend you use DropBox. Stuf 2 is available for both Mac and PC. It supports text and images and clipboard history can then be accessed via an icon in the menu bar.

So I bought PTHPasteboard which best meets my needs but obviously your needs may vary. There are also a couple of clipboard sharing tools Syncopy, which is nice because it supports Mac OS X and iOS, CrossClip which works between Mac, Linux and PC.

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StarVue Review

I’ve just written a brief review of StarVue.

StarVue is a free (requires registration) chemical structure viewer from Optibrium.

coverflow

More Reviews and Tutorials



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Review of ForgeV10

This is a review of ForgeV10 the latest offering from Cresset, whilst a new product those familiar with FieldAlign and FieldTemplater will recognise much of the functionality. ForgeV10 allows the scientist to use Cresset’s proprietary electrostatic and physicochemical fields to align, score and compare diverse molecules. It allows the user to build field based pharmacophores to understand structure activity and then use the template to undertake a virtual screen to identify novel scaffolds.

There is a compilation of software reviews here.

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A Review of CheS-Mapper

I’ve just completed a review of CheS-Mapper.

CheS-Mapper (Chemical Space Mapper) is a 3D-viewer for chemical datasets of small molecules, a recent publication in the Journal of Chemiformatics describes the application DOI: 10.1186/1758-2946-4-7, In addition more information is available on the wiki page. Whilst there are many applications for the visual analysis of data, very few provide the tools needed to handle chemical structures, CheS-Mapper is a java application that runs under Mac OSX (I only tested Lion) based on the Java libraries Jmol, CDK, WEKA, and utilizes OpenBabel and R, that provides an interesting means to explore chemical data sets.

CheSMapper2

There a complete list of software reviews here.

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MOE 2011 Review

I’ve just added a review of the latest version of MOE from Chemical Computing Group.

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Review of FieldView

A review of FieldView. Read More...
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LigandScout

A review of LigandScout Read More...
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Review of Mathematica 5.2 and Mathematica Workbench

A review of Mathematica 5.2 and Mathematica Workbench.

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