Does anyone have insight on how one can readily achieve aligned and highlighted search results from a substructure query using/within the postgresSQL RDKit cartridge?
This is commonly expected functionality of any structure search engine. e.g. Query: Result: The “mol_to_svg” function is very nice, it would seem providing a ctab aligned with a template to highlight would be a very useful addition. Having a function which does its best to align a ctab with another ctab would feed nicely into this. Perhaps some strategy which leverage including coords in smiles? There is a nice post on on alignment/depiction using various tools - https://ctr.fandom.com/wiki/Align_the_depiction_using_a_fixed_substructure - including RDKit/Python. Please share if you have any ideas how to leverage an approach like this directly with the PostgresSQL RDKit cartridge... -Steve __________________________ Steven Muskal, Ph.D. Chief Executive Officer Eidogen-Sertanty, Inc. smus...@eidogen-sertanty.com <mailto:smus...@eidogen-sertanty.com> www.eidogen-sertanty.com <http://www.eidogen-sertanty.com/> m: 760-535-2885 (USA) p: 760-729-0211 f: 775-822-1721
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