Efficient Bits
Algorithms, data structures, and utilities for processing chemical information
Tuesday, 22 July 2014
Polish-ed SMARTS parsing
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As introduced in previous posts, SMARTS is a concise notation for describing chemical substructure queries. There are several aspects to a ...
Friday, 18 July 2014
CDK Release 1.5.7
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CDK 1.5.7 has been released and is available from sourceforge ( download here ) and the EBI maven repo (XML 1). The release notes ( 1.5.7-...
Wednesday, 26 March 2014
Mischievous SMARTS Queries
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Last year I extended the CDK SMARTS implementation to match component groupings and stereochemistry. Specifying stereochemistry presents s...
Wednesday, 19 February 2014
CDK now built using Maven
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At 13 years and 4 months the Chemistry Development Kit (CDK) is reasonably mature for a software project. Over the years there have been ...
Thursday, 13 February 2014
Animated Algorithm: Canonical Tautomer Assignment
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Effectively understanding an algorithm with only a description is difficult. Reading source code, possibly more so. Although these approache...
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