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Trying to squeeze sense out of chemical data

A New Toolkit on the Block

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A few days ago I was pointed to a new cheminformatics toolkit called Indigo, written in C++ with source code available under the GPLv3 license. Rich has previously commented on this. While it’s an initial release, it has a number of interesting components such as an Oracle cartridge, 2D depiction and scaffold detection and R-group generation. Unfortunately I wasn’t able to run the OS X binaries – I’ll give it a try on Linux. The future plans for the library also seem quite interesting including wrappers for other languages, chemical OCR etc. It’s also nice to see that they have a page describing the algorithms they implemented – some of them well known ones such as the Kabsch alignment method and others (fingerprints, depictions) that appear to be unique to the toolkit. Unfortunately, most of the descriptions are in Russian, so we’ll have to wait for English translations.

Written by Rajarshi Guha

October 31st, 2009 at 2:38 pm

Posted in cheminformatics

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5 Responses to 'A New Toolkit on the Block'

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  1. Thank you for your post, Rajarshi. Can you describe what the problem is with OS X binaries, please? What OS version do you have?

    Boris Karulin

    31 Oct 09 at 7:38 pm

  2. When I run them I get a bus error. This is on OS X 10.5.4

    Rajarshi Guha

    1 Nov 09 at 4:07 am

  3. Then this is probably OS version incompatibility (our builds were for 10.6). Thank you for pointing us to that. We have prepared builds the for users of OS X 10.5. Please see the ‘Downloads’ section on the site.

    Dmitry Pavlov

    1 Nov 09 at 6:14 am

  4. Thanks Dimitry, I will take a look later this week

    Rajarshi Guha

    2 Nov 09 at 1:06 pm

  5. [...] back I had mentioned a new cheminformatics toolkit, Indigo. Recently, Dmitry from SciTouch let me know that they had [...]

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