Thursday, 20 October 2011

Open Babel 2.3.1 released

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Coming close on the heels of the Open Babel paper is the release of Open Babel 2.3.1 . As announced by Geoff on the mailing list: I am very...
Monday, 17 October 2011

The Blue Obelisk - An update after 5 years

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The Blue Obelisk group was established at the Spring ACS Meeting in 2005. Following on from the presentation/poster I gave at PMR's Sy...
1 comment:
Thursday, 13 October 2011

Recognise this? Roundtripping chemical images

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With the imminent release of Open Babel 2.3.1, I thought I'd come up with some examples of use for a new feature, PNG depiction. To ge...
7 comments:
Friday, 7 October 2011

Open Babel paper published in Journal of Cheminformatics

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After almost 10 years as an independent project, the paper is finally here... Open Babel: An open chemical toolbox N. M. O'Boyle, M. Ba...
2 comments:
Monday, 26 September 2011

chemfp 1.0 - Get your fingerprints off this

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Andrew Dalke has just released V1.0 of his chemical fingerprint package, chemfp . The goal of the project is to produce a standardised file ...
1 comment:
Tuesday, 13 September 2011

Comments on 5th Meeting on U.S. Government Chemical Databases and Open Chemistry

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As previously discussed , I attended and presented at the 5th Meeting on U.S. Government Chemical Databases and Open Chemistry in Frederick...
3 comments:
Monday, 29 August 2011

Presentation on Open Babel and Databases at 5th Meeting on U.S. Government Chemical Databases and Open Chemistry

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I was fortunate to be able to attend and present at last week's 5th Meeting on U.S. Government Chemical Databases and Open Chemistry in...
1 comment: