from rdkit import Chem
# Edge and node feature names in DGL graph
[docs]
atom_position_name = "pos"
[docs]
atom_feature_name = "atom_features"
[docs]
edge_feature_name = "edge_features"
[docs]
step_feature_name = "step"
[docs]
atomic_numbers_name = "atomic_numbers"
# Options for atoms featurization
[docs]
ad_atom_types = ("H", "C", "N", "O")
[docs]
atom_degrees = tuple(range(1, 7))
[docs]
atom_hybridizations = tuple(list(Chem.rdchem.HybridizationType.names.values()))
[docs]
bond_types = tuple([Chem.rdchem.BondType.SINGLE, Chem.rdchem.BondType.DOUBLE])
# SMILES strings
[docs]
ad_smiles = "CC(C(=O)NC)NC(=O)C"
# Freely rotatable torsion angles
[docs]
ad_free_tas = ((0, 1, 2, 3), (0, 1, 6, 7))