Efficient Bits
Algorithms, data structures, and utilities for processing chemical information
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...
Saturday, 11 January 2014
New SMILES behaviour - generating (CDK 1.5.4)
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In the previous post I outline the changes to SMILES Parsing in the Chemistry Development Kit (CDK) . The original plan was to have severa...
Wednesday, 18 December 2013
New SMILES behaviour - parsing (CDK 1.5.4)
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It's been a while since the last CDK development release (over 4 months). The CDK 1.5.4 will be released in the next few days and has a...
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