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Chem-bla-ics turns 3!
Five days ago, my chem-bla-ics blog turned 3. Here’s the first post . It defined: -
pKa prediction, or, how to convert a JCIM paper into Java
Lee et al. published last week a paper on pKa prediction (doi:10.1021/ci8001815). As the paper says, the pKa, and in particular the ionic state of a molecule at physiological pH, affects pharmacokinetics and pharmacodynamics. The paper describes a (binary) decision tree using presence or absence of SMARTS substructures to traverse the tree, allowing prediction of monoprotic molecules. -
Cherry-picking commits from CDK trunk: how to make a reasonable commit message
Some of you heard me complain about commit messages resulting from git cherry-pick which allows me to apply patches from CDK trunk to a branch, without needing to do a full merge of what happens in trunk. The commit messages would be identical, which made it seem that those original messages were mine.