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.

params_to_dicts(params)[source]

Get params dicts for pipeline functions from INI format params file.

sdf_from_smiles(smiles, name, confgen_params={}, out_file=None, out_ext='.sdf.bz2')[source]

Generate conformations from SMILES string and save to SDF file.