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.
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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.
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__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
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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:
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