Efficient Bits
Algorithms, data structures, and utilities for processing chemical information
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...
Wednesday, 17 April 2013
Assert That, Assert This
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When writing test assertions with JUnit I tend to favour using assertThat over assertEquals . I've been asked a couple of times now wha...
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