Top-level API --------------- The following functions and classes are in the top-level chemfp module. .. automodule:: chemfp :members: :undoc-members: :show-inheritance: .. attribute:: cdk This is a special object which forwards any use to the :mod:`chemfp.cdk_toolkit`. It imports the underlying module as-needed so may raise an ImportError. It is designed to be used as ``chemfp.cdk``, like the following:: import chemfp fp = chemfp.cdk.pubchem.from_smiles("CCO") Please do not import "cdk" directly into your module as you are likely to get confused with CDK's own "cdk" module. Instead, use one of the following:: from chemfp import cdk_toolkit from chemfp import cdk_toolkit as T .. attribute:: openeye This is a special object which forwards any use to the :mod:`chemfp.openeye_toolkit`. It imports the underlying toolkit module as-needed so may raise an ImportError. It is designed to be used as ``chemfp.cdk``, like the following:: import chemfp fp = chemfp.openeye.circular.from_smiles("CCO") Please do not import "openeye" directly into your module as you are likely to get confused with OpenEye's own "openeye" module. Instead, use one of the following:: from chemfp import openeye_toolkit from chemfp import openeye_toolkit as T .. attribute:: openbabel This is a special object which forwards to the :mod:`chemfp.openbabel_toolkit`. It imports the underlying toolkit module as-needed so may raise an ImportError. It is designed to be used as ``chemfp.openbabel``, like the following:: import chemfp fp = chemfp.openbabel.fp2.from_smiles("CCO") Please do not import "openbabel" directly into your module as you are likely to get confused with Open Babel's own "openbabel" modules. Instead, use one of the following:: from chemfp import openbabel_toolkit from chemfp import openbabel_toolkit as T .. attribute:: rdkit This is a special object which forwards to the :mod:`chemfp.rdkit_toolkit`. It imports the underlying toolkit module as-needed so may raise an ImportError. It is designed to be used as ``chemfp.rdkit``, like the following:: import chemfp fp = chemfp.rdkit.morgan(fpSize=128).from_smiles("CCO") Please do not import "rdkit" directly into your module as you are likely to get confused with CDK's own "rdkit" module. Instead, use one of the following:: from chemfp import rdkit_toolkit from chemfp import rdkit_toolkit as T .. attribute:: __version__ A string describing this version of chemfp. For example, "4.1b1". .. attribute:: __version_info__ A 3-element tuple of integers containing the (major version, minor version, micro version) of this version of chemfp. For example, (4, 1, 0). .. attribute:: SOFTWARE The value of the string used in output file metadata to describe this version of chemfp. For example, "chemfp/4.1 (base license)".