gflownet.utils.molecule.constants

Attributes

`atom_position_name`
`atom_feature_name`
`edge_feature_name`
`step_feature_name`
`atomic_numbers_name`
`ad_atom_types`
`atom_degrees`
`atom_hybridizations`
`bond_types`
`ad_smiles`
`ad_free_tas`

Module Contents

gflownet.utils.molecule.constants.atom_position_name = 'pos'[source]

gflownet.utils.molecule.constants.atom_feature_name = 'atom_features'[source]

gflownet.utils.molecule.constants.edge_feature_name = 'edge_features'[source]

gflownet.utils.molecule.constants.step_feature_name = 'step'[source]

gflownet.utils.molecule.constants.atomic_numbers_name = 'atomic_numbers'[source]

gflownet.utils.molecule.constants.ad_atom_types = ('H', 'C', 'N', 'O')[source]

gflownet.utils.molecule.constants.atom_degrees[source]

gflownet.utils.molecule.constants.atom_hybridizations[source]

gflownet.utils.molecule.constants.bond_types = ()[source]

gflownet.utils.molecule.constants.ad_smiles = 'CC(C(=O)NC)NC(=O)C'[source]

gflownet.utils.molecule.constants.ad_free_tas = ((0, 1, 2, 3), (0, 1, 6, 7))[source]