e3fp.conformer package

Submodules

• e3fp.conformer.generate module
  • generate_conformers()
  • main()
  • run()
  • values_to_hdf5()
• 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
  • smiles_dict_to_proto_smiles_dict()
  • smiles_list_to_proto_smiles_list()
  • smiles_to_proto_smiles()
• 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
    • MolItemTuple.conf_num
    • MolItemTuple.mol_name
    • MolItemTuple.proto_state_num
  • 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()

Module contents