Hi! It wasn't clear from the documentation in the README, but can I provide ligands as any other form than smiles strings? Possibly as an optimized mol or xyz file?
Using smiles strings as the sole possible input is problematic if you need to encode specific (axial for example) chirality that cannot be encoded with smiles strings or ligands with dative bonds like ferrocenyl phosphine ligands.
Hi! It wasn't clear from the documentation in the README, but can I provide ligands as any other form than smiles strings? Possibly as an optimized mol or xyz file?
Using smiles strings as the sole possible input is problematic if you need to encode specific (axial for example) chirality that cannot be encoded with smiles strings or ligands with dative bonds like ferrocenyl phosphine ligands.