Sunday, December 29, 2019

Groovy Cheminformatics for CDK 2.3

Last week I worked on my Groovy Cheminformatics book and made a first release for CDK 2.3 (doi:10.5281/zenodo.3590374). One of the new features is that the Groovy code runs on the command line without having to download or install something first:

The CreateAtom3.groovy example with @Grab instruction.
There is yet plenty to migrate from the older paper version and, for example, the Depiction chapter is still missing.

Anyways, I hope you like it :)

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