Efficient Bits
Algorithms, data structures, and utilities for processing chemical information
Monday, 11 November 2013
Improved Substructure Matching
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Since it was written the UniversalIsomorphismTester (UIT) has been the goto class in the Chemistry Development Kit (CDK) to check structu...
Friday, 25 October 2013
All The Small Things
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The SMILES Arbitrary Target Specification (SMARTS) is a succinct way of expressing and matching structural attributes of molecules. SMARTS...
Thursday, 19 September 2013
SMILES Implicit Valence of Aromatic Atoms
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The last couple of months I've been reworking the Chemistry Development Kit (CDK) handling of Simplified molecular-input line-entry sy...
Thursday, 27 June 2013
Implementing Hanser's Path Graph Reduction - All Simple Cycles
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In the previous post ( AllRingsFinder, Sport Edition ) I presented runtime results for an algorithm to find all simple cycles. This post exp...
Wednesday, 26 June 2013
AllRingsFinder, Sport Edition
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Recently I've been looking at efficient perception of cycles in graphs. The goal is to improve and unify ring perception methods in th...
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