diffalign.utils.chem

Functions

bond_type_to_int(bond)
draw_mol_svg(mol[, molSize, kekulize])
get_2D_mol(mol)
get_atom_symbol(atomic_number)
get_atoms_in_ring(mol)
get_best_rmsd(probe, ref)
mol_to_graph_data_obj(mol)
mol_to_smiles(mol)
mol_to_smiles_without_Hs(mol)
remove_duplicate_mols(molecules)
set_conformer_positions(conf, pos)
set_rdmol_positions(rdkit_mol, pos)
set_rdmol_positions_(mol, pos)
update_data_pos_from_rdmol(data)
update_data_rdmol_positions(data)