Sunday, 10 July 2016
Generic Structure Depiction
Last week I attended the Seventh Joint Sheffield Conference on Chemoinformatics . It was a great meeting with some cool science and attende...
Saturday, 21 November 2015
Bringing Molfile Sgroups to the CDK - Rendering Tips
In the last but one post I gave a demonstration of S(ubstructure)group rendering in the CDK. Now I want to give some implementation insight...
Saturday, 17 October 2015
Java Serialization: Great power but at what cost?
The default Java serialization framework provides a convenient mechanism for streaming in-memory Objects to another computer or storing them...
Tuesday, 8 September 2015
Bringing Molfile Sgroups to the CDK - Demo
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
Some time last year Mark Williamson brought to my attention discrepancies in CDK's MMFF partial charge calculation. Investigating fu...
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