enerzyme.bond.bond#

Functions

bond_with_template(mol, pdb_path, template_path)

get_atom_map(pdb_coords, mol_coords[, tol])

atom_map[i] is the index of the atom in the pdb that is closest to the i-th atom in the mol

pdb2mol(pdb_path, mol_path[, img_path, ...])