Friday, 27 July 2007

Quick thoughts: Poignant Ruby, Bryan Vickery, Python in Browsers, Another ChemRank

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If I ever learned a programming language just to read the book, the language would be Ruby and the 'book', "Why's (Poignant...
Tuesday, 17 July 2007

ccWeb - A lightweight web service for parsing computational chemistry

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cclib is a Python library for enabling package-independent computational chemistry algorithms. At its core is a parser for comp chem output...
Thursday, 12 July 2007

Pybel - Just how unique are your molecules? Part II

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I recently posted on using SMILES, Fingerprints and InChIs to identify unique molecules in a dataset. Geoff pointed out that I should have...
5 comments:
Tuesday, 10 July 2007

Pybel - Hack that SD file

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At some point, most cheminformaticians need to hack at SD files . Maybe they need to extract the values of particular data fields, or add in...
12 comments:
Sunday, 8 July 2007

ANN: Open Babel 2.1.1 Release

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(To paraphrase Geoff ...) I am pleased to announce the release of Open Babel 2.1.1, the latest stable version of the open source chemistry t...
Thursday, 5 July 2007

Pybel - Just how unique are your molecules?

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Cheminformaticians often want to remove or identify duplicates in a dataset of molecules. There are a couple of popular ways to do this: ens...
8 comments:
Friday, 29 June 2007

Parsing SMILES with a frown?

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In a recent post, Andrew Dalke compares SMILES parsing in Frowns (a now unsupported Open Source Python cheminformatics library) and the CD...
10 comments: