Saturday, 10 April 2010

Plug cclib into Avogadro

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cclib is an open source Python library for parsing and analysing computational chemistry log files. Avogadro is a cross-platform molecular...
8 comments:
Friday, 9 April 2010

ANN: Cinfony 1.0 released

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Cinfony presents a common API to several cheminformatics toolkits. It uses the Python programming language, and builds on top of OpenBabel, ...
Tuesday, 6 April 2010

How to organise a symposium for an ACS National Meeting

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At the recent ACS in San Francisco I co-organised a Visual Analysis of Chemical Data symposium with Jean-Claude Bradley and Andy Lang (see ...
1 comment:
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: