factorpol.qm_worker

This module provide functionalities to generate reference QM ESPs and query existing ESPs data

This module is designed to be used with Ray to distribute QM calculations.

Functions

add_molecule(record, my_session)	Add one record to the input session
from_conformer_to_molecule(dbconformer)	Reconstruct a conformer record to a molecule record.
rebuild_molecule(my_session, molecule)	Rebuild a molecule with baseline QM ESPs from all conformations.
retrieve_by_conformation(my_session, ...)	Filter/retrieve records based on conformation
retrieve_by_external_field(my_session, ...)	Query records according to imposed electric field.

Classes

QWorker([n_worker, thread_per_worker])

Distribute QM calculations with Ray