Efficient Bits
Algorithms, data structures, and utilities for processing chemical information
Friday, 12 September 2014
Not to scale
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The latest release of the CDK (1.5.8) includes a new generator for rendering structure diagrams. A detailed introduction to configuring the...
Thursday, 11 September 2014
CDK Release 1.5.8
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CDK 1.5.8 has been released and is available from sourceforge ( download here ) and the EBI maven repo (XML 1). The release notes ( 1.5....
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...
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