Efficient Bits
Algorithms, data structures, and utilities for processing chemical information
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...
Wednesday, 30 January 2013
Making the mutable, immutable
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There are many advantages to immutability. Immutability makes it impossible to the change of state and establish an invariant in your softwa...
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