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(value)

Bases: enum.Enum

An enumeration.

FLOAT = 1
INT = 2
STR = 3
MISSING = 4
class schrodinger.application.combinatorial_diversity.diversity_fingerprinter.DiversityFingerprinter(fp_type, want_props=False, hba_file=None, hbd_file=None)[source]

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)[source]

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)[source]

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.

Return type

canvas.ChmSparseBitset, list(float/int)