diffalign.utils package¶

Subpackages¶

diffalign.utils.evaluation package

Submodules¶

diffalign.utils.chem module¶

diffalign.utils.chem.bond_type_to_int(bond)[source]¶

diffalign.utils.chem.draw_mol_svg(mol, molSize=(450, 150), kekulize=False)[source]¶

diffalign.utils.chem.get_2D_mol(mol)[source]¶

diffalign.utils.chem.get_atom_symbol(atomic_number)[source]¶

diffalign.utils.chem.get_atoms_in_ring(mol)[source]¶

diffalign.utils.chem.get_best_rmsd(probe, ref)[source]¶

diffalign.utils.chem.mol_to_graph_data_obj(mol)[source]¶

diffalign.utils.chem.mol_to_smiles(mol: Mol) → str[source]¶

diffalign.utils.chem.mol_to_smiles_without_Hs(mol: Mol) → str[source]¶

diffalign.utils.chem.remove_duplicate_mols(molecules: List[Mol]) → List[Mol][source]¶

diffalign.utils.chem.set_conformer_positions(conf, pos)[source]¶

diffalign.utils.chem.set_rdmol_positions(rdkit_mol, pos)[source]¶

Parameters:

rdkit_mol – An rdkit.Chem.rdchem.Mol object.
pos – (N_atoms, 3)

diffalign.utils.chem.set_rdmol_positions_(mol, pos)[source]¶

Parameters:

rdkit_mol – An rdkit.Chem.rdchem.Mol object.
pos – (N_atoms, 3)

diffalign.utils.chem.update_data_pos_from_rdmol(data)[source]¶

diffalign.utils.chem.update_data_rdmol_positions(data)[source]¶

diffalign.utils.common module¶

diffalign.utils.dataloader module¶

diffalign.utils.datasets module¶

diffalign.utils.misc module¶

diffalign.utils.transforms module¶

diffalign.utils.visualize module¶

Module contents¶

Utilities exposed by DiffAlign (currently RDKit helpers).