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Published 20 hours ago • verified publisher icon RMeli

Add option to take bond order into account

Open RMeli opened this issue 3 years ago • 1 comments

Molecular graphs are currently matched taking into account the connectivity and the elements (#10). There should be an option that allows users to match according to bond order as well.

This options should be False by default, to avoid problems with Kekulized structures.

RMeli avatar Jun 10 '21 12:06 RMeli

Blog post by Richard L. Apodaca: delocalization-induced molecular equality.

RMeli avatar Jun 17 '21 09:06 RMeli