Efficient Bits
Algorithms, data structures, and utilities for processing chemical information
Tuesday, 8 September 2015
Bringing Molfile Sgroups to the CDK - Demo
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Despite the flaws , the molfile has been a defacto standard for chemical representation for several decades. The core format (atom and bond ...
Sunday, 9 August 2015
MMFF Partial Charges Improvements in CDK
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Some time last year Mark Williamson brought to my attention discrepancies in CDK's MMFF partial charge calculation. Investigating fu...
Thursday, 29 January 2015
PhD Thesis Now Available
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I'm please to announce that my PhD thesis is now available from the Cambridge DSpace repository: https://www.repository.cam.ac.uk/handl...
Tuesday, 30 December 2014
CDK Release 1.5.10
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CDK 1.5.10 has been released and is available from sourceforge ( download here ) and the Maven central repository (XML 1). This release f...
Wednesday, 24 December 2014
CDK Release 1.5.9
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CDK 1.5.9 has been released and is available from sourceforge ( download here ) and the EBI maven repo (XML 1). This is the first rel...
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