Module filtering

Stages related to filtering structures.

Main stage uses $SCHRODINGER/utilities/ligfilter.

Classes

[hide private]

LigFilterStage
Stage interface for the LigFilter utility.

SubSetStage
Stage for making a subset of the input files based on a list of titles or other property.

DrugLikeSplitStage
Stage for splitting the input ligand structures into 3 groups:

MergeDuplicatesStage
Stage for removing duplicate variants within each root (compound) based on unique SMILES strings.

GeneratePropsStage
Ev:85070

ChargeFilterStage
Stage-based class for filtering a set of structure files by total charge.

Functions

[hide private]

_get_reader(filename)
Returns a MaestroTextReader instance if specified file is a Maestro file; returns a StructureReader instance otherwize.

Variables

[hide private]

__doc__ = ...

druglike_criteria = {'r_qp_PSA': (None, None, 150, 175), 'r_qp...

DL = 3

CO = 2

LO = 1

__package__ = 'schrodinger.pipeline.stages'

Function Details

[hide private]

_get_reader(filename)

Returns a MaestroTextReader instance if specified file is a Maestro file; returns a StructureReader instance otherwize. Ev:61545

Variables Details

[hide private]

doc

Value:

"""
Stages related to filtering structures.

Main stage uses $SCHRODINGER/utilities/ligfilter.

Copyright Schrodinger, LLC. All rights reserved.

"""

druglike_criteria

Value:

{'r_qp_PSA': (None, None, 150, 175),
 'r_qp_QPlogPo/w': (None, None, 5.0, 6.0),
 'r_qp_QPlogS': (-7, -5, None, None),
 'r_qp_accptHB': (None, None, 10, None),
 'r_qp_donorHB': (None, None, 5, None),
 'r_qp_mol_MW': (None, None, 500, 650)}