On 9/11/2020 10:27 AM, Mike Mazanetz wrote:
I'm curious as to how the community standardizes molecules to generate unique chemical representations.
The first thing you want to do is define "unique". E.g. a sugar in solution forms a mixture of isomers -- is it a "unique" sugar, or is each isomer a "unique" molecule by your definition.
Dima _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
