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
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