You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
For some molecules, all conformations do not share the same smiles string since the chiral tag for some chiral centers change across conformations. So the above line, we using the same smiles for all conformations as done in the above code is incorrect.
The text was updated successfully, but these errors were encountered:
https://github.com/OpenDrugDiscovery/openQDC/blob/0c3f54a352429f3346b5d7a235c403f3ce23e321/openqdc/datasets/potential/geom.py#L49
For some molecules, all conformations do not share the same smiles string since the chiral tag for some chiral centers change across conformations. So the above line, we using the same smiles for all conformations as done in the above code is incorrect.
The text was updated successfully, but these errors were encountered: