Hi all, just a quick note that a recent Twitter discussion led to a Python wrapper for Bacting [0,1] which is a Maven-ized version of (subset of, but growing) Bioclipse, called pybacting [2] which is available from PyPI and with that easy to use. Bacting/pybacting is using CDK 2.5.
So, you can actually on Google Collab (or other Jupyter notebook platforms) do stuff like: import pybactingprint(pybacting.from_smiles("COC")) HT to Charles Tapley Hoyt Egon 0.https://joss.theoj.org/papers/10.21105/joss.02558 1.https://github.com/egonw/bacting 2.https://github.com/cthoyt/pybacting/ -- This year I am stepping down as co-Editor-in-Chief of the Journal of Cheminformatics, because of a conflict of interest with Springer Nature. See https://twitter.com/egonwillighagen/status/1403299501947899907 ----- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Twitter/Mastodon: @egonwillighagen <https://twitter.com/egonwillighagen> / @egonw <https://scholar.social/@egonw> Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: https://www.zotero.org/egonw ORCID: 0000-0001-7542-0286 <http://orcid.org/0000-0001-7542-0286> ImpactStory: https://impactstory.org/u/egonwillighagen
_______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user