On Tue, Jan 19, 2021 at 11:50 PM Andrew Dalke <da...@dalkescientific.com> wrote:
> BTW, I had to drop support for some of the formats, like XYZ and PDB, > because I couldn't figure out how to use them to read a structure into a > form that could be use to generate fingerprints. If anyone needs them and > can tell me how to handle those cases correctly, do let me know. > Jmol had code to deduce bonds (for files which only have coordinates and no bond info, like XYZ), which was ported at some point to the CDK. Here's some example code: https://egonw.github.io/cdkbook/missing.html#reconnecting-atoms Egon -- Have you heard about Wikidata already? "Use Scholia and Wikidata to find scientific literature" is a new tutorial from my colleague Lauren Dupuis. https://laurendupuis.github.io/Scholia_tutorial/ ----- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) 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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