schrodinger.application.phase.packages.cat_hypo_converter module

This module contains the CatHypoConverter class, which converts a Catalyst pharmacophore hypothesis provided in BioCAD CHM format to a Phase static feature hypothesis.

class schrodinger.application.phase.packages.cat_hypo_converter.CatHypoConverter(chmfile, hypo_id=None, fd=None)

Bases: object

Converts a Catalyst hypothesis to a Phase hypothesis.

__init__(chmfile, hypo_id=None, fd=None)

Constructor taking the name of a Catalyst hypothesis file, an ID for the Phase hypothesis, and Phase feature definitions. If projected types are set to True in the A/D definitions, the Phase hypothesis will contain projected A/D features instead of atom-centered features with vectors.

Parameters

  • chmfile (str) – Catalyst hypothesis file. Extension must be “.chm”.

  • hypo_id – Phase hypothesis ID. If None, the basename of chmfile is used.

  • fd (list(phase.PhpFeatureDefinition)) – Feature definitions. If None, default Phase feature definitions are used.

getPhaseHypo()

Returns a copy of the converted hypothesis.

Returns

The Phase hypothesis.

Return type

phase.PhpHypoAdaptor