schrodinger.application.combinatorial_diversity.diversity_fingerprinter module

This module contains the DiversityFingerprinter class, which generates Canvas fingerprints and, optionally, a default set of physicochemical properties for structures provided as SMILES strings.

Copyright Schrodinger LLC, All Rights Reserved.

class schrodinger.application.combinatorial_diversity.diversity_fingerprinter.PropertyType

Bases: enum.Enum

An enumeration.

FLOAT = 1

INT = 2

MISSING = 4

STR = 3

class schrodinger.application.combinatorial_diversity.diversity_fingerprinter.DiversityFingerprinter(fp_type, want_props=False, hba_file=None, hbd_file=None)

Bases: object

Generates Canvas fingerprints and a default set of physicochemical propertes for structures provided as SMILES.

__init__(fp_type, want_props=False, hba_file=None, hbd_file=None)

Constructor taking a fingerprint type, whether to calculate default physicochemical properties, and custom rule files for assigning hydrogen bond acceptor and donor counts.

Parameters:

• fp_type (str) – Fingerprint type (see LEGAL_FP_TYPES).
• want_props (bool) – Whether to calculate default properties.
• hba_file (str or NoneType) – File with customized hydrogen bond acceptor rules. Ignored if want_props is False.
• hbd_file (str or NoneType) – File with customized hydrogen bond donor rules. Ignored if want_props is False.

Raises:

• KeyError – If fp_type is not supported.
• FileNotFoundError – If hba_file or hbd_file can’t be found.

compute(smiles)

Computes fingerprints and default properties, if requested, for the provided SMILES. If properties are calculated, they are returned in the order indicated in PROPERTY_NAMES. An empty list of property values is returned if properties are not calculated.

Parameters:smiles (str) – SMILES string for the structure. Returns:Fingerprint and list of property values.

:rtype canvas.ChmSparseBitset, list(float/int)