schrodinger.application.phase.packages.mmp3dscreener module¶
This module contains the MMP3DScreener class, which performs flexible shape-based screens of a 3D matched molecular pairs database with queries supplied as SMILES strings.
- class schrodinger.application.phase.packages.mmp3dscreener.MMP3DScreener(mmp3d_db_path, conf_options=None)¶
Bases:
object
Performs flexible shape-based screens of a 3D matched molecular pairs database with queries supplied as SMILES strings.
- __init__(mmp3d_db_path, conf_options=None)¶
Constructor that takes a Maestro file containing a 3D MMP database and conformer generation options. Default conformer generation options are used if conf_options is omitted.
- Parameters
mmp3d_db_path (str) – Path to 3D MMP database file
conf_options (phase.PhpConfOptions) – Conformer generation options
- screen(smiles, title=None)¶
Generator that performs a flexible 3D screen against each pair of structures in the MMP database. Each call to this function returns a 3D shape-based alignment of the query to the next MMP, with the shape similarity stored in the property phase.PHASE_DUAL_SHAPE_SIM.
- Parameters
smiles (str) – SMILES string of the query
title (str) – Title for all returned structures
- Returns
The best alignment to each MMP in the database
- Return type