bindingrmsd.data.ligand_atom_feature

Functions

atom_feature(atom)
bond_feature(bond)
calculate_pair_distance(arr1, arr2)
get_atom_feature(mol)
get_bond_feature(mol)
get_distance_feature(distance)
get_indices(mol, smarts)
get_indices_sparse(sparse, indices)
get_interact_feature(pmol, lmol, ...)
get_mol_coordinate(mol)
get_smarts_feature(mol, smarts, index)
is_one(x, allowable_set)
load_obj(name)
mol_to_graph(mol)
one_hot(x, allowable_set)
save_obj(data, name)