e3fp.pipeline module¶
Functions for various pipeline use cases.
Author: Seth Axen E-mail: seth.axen@gmail.com
- confs_from_smiles(smiles, name, confgen_params={}, save=False)[source]¶
Generate conformations of molecule from SMILES string.
- fprints_from_fprints_dict(fprints_dict, level=-1)[source]¶
Get fingerprint at level from dict of level to fingerprint.
- fprints_from_mol(mol, fprint_params={}, save=False)[source]¶
Generate fingerprints for all first conformers in mol.
- fprints_from_sdf(sdf_file, fprint_params={}, save=False)[source]¶
Generate fingerprints from conformers in an SDF file.
- fprints_from_smiles(smiles, name, confgen_params={}, fprint_params={}, save=False)[source]¶
Generate conformers and fingerprints from a SMILES string.