e3fp.conformer package¶
Submodules¶
- e3fp.conformer.generate module
- e3fp.conformer.generator module
ConformerGenerator
ConformerGenerator.embed_molecule()
ConformerGenerator.filter_conformers()
ConformerGenerator.generate_conformers()
ConformerGenerator.get_conformer_energies()
ConformerGenerator.get_molecule_force_field()
ConformerGenerator.get_num_conformers()
ConformerGenerator.minimize_conformers()
ConformerGenerator.reverse_enumerate()
- e3fp.conformer.protonation module
- e3fp.conformer.util module
MolItemName
MolItemName.conf_name
MolItemName.copy()
MolItemName.from_str()
MolItemName.from_tuple()
MolItemName.mol_item_name
MolItemName.mol_item_name_to_dict()
MolItemName.mol_name
MolItemName.proto_name
MolItemName.to_conf_name()
MolItemName.to_mol_name()
MolItemName.to_proto_name()
MolItemName.to_str()
MolItemName.to_tuple()
MolItemTuple
add_conformer_energies_to_mol()
dict_to_smiles()
get_conformer_energies_from_mol()
iter_to_smiles()
mol2_generator()
mol_from_mol2()
mol_from_sdf()
mol_from_smiles()
mol_to_sdf()
mol_to_standardised_mol()
smiles_generator()
smiles_to_dict()