Tuesday, 30 March 2010

Cinfony slides from the ACS

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Cinfony is a cheminformatics toolkit that makes it easy to access OpenBabel, RDKit, CDK and internet webservices from a Python program. Her...
Thursday, 18 March 2010

Cinfony, solar energy, the ACS and fingerfood

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I'll be presenting a talk on Cinfony next Thursday at the San Francisco ACS, so come along if interested. This will include the latest ...
2 comments:
Tuesday, 9 March 2010

Hack MACCS into Pybel

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Due to a clerical oversight (originally pointed out by Fredrik Wallner over at Cinfony), the current release of Pybel doesn't support th...
Sunday, 28 February 2010

How to store stereochemistry in Mol files

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It's almost a year now since Tim Vandermeersch started to remove all of the stereochemistry code from OpenBabel and write it all from sc...
4 comments:
Thursday, 18 February 2010

Chemistry in R - Upcoming workshop

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Some time ago, I described the available libraries for carrying out cheminformatics in R. Much of this work has been carried out by Rajarsh...
Wednesday, 10 February 2010

An RSS feed for the CCL list....Update

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Some time ago I described the (unofficial) RSS feed I developed to keep up to date with the Computational Chemistry List ( CCL.net ). If yo...
3 comments:
Tuesday, 2 February 2010

Similarity searching using OpenBabel - find similar molecules in ChEMBLdb

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You can use the ' babel ' program provided with OpenBabel (on Windows as well as Linux) to search in a database for molecules simil...