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Chirality restraint issue of Receptor-Ligand complex in Boltz_2

Open LeePan2003 opened this issue 7 months ago • 2 comments

Having run the yaml_prediction of receptor and smile_ligand ,the chirality of ligand did not generate like the smile describe, which can be distinct from boltz_1x

LeePan2003 avatar Jun 07 '25 06:06 LeePan2003

Hey I did make it run with ROwan and I have also the same problem, configuration is somehow lost too

jouteurestaque avatar Jun 09 '25 08:06 jouteurestaque

Hopefully this has been fixed in a recent push to ensure that RDKit robustly perceives stereochemistry. Are you still seeing issues?

Noahb930 avatar Aug 08 '25 00:08 Noahb930