Source code for schrodinger.application.livedesign.lid

"""
Create Ligand Interaction Diagrams (LID) for LiveDesign.

Copyright Schrodinger, LLC. All rights reserved.
"""

from schrodinger.infra import mmerr

from schrodinger.ui import sketcher


def generate_lid(lig_st,
                 rec_st,
                 ref_st=None,
                 lig_mapping=None,
                 ref_mapping=None):
    """
    Generate a Ligand Interaction Diagram and save it to a file

    :param lig_st: Ligand structure
    :type lig_st: 'schrodinger.structure.Structure'

    :param rec_st: Receptor structure
    :type rec_st: 'schrodinger.structure.Structure'

    :param ref_st: Reference structure (if specified)
    :type ref_st: 'schrodinger.structure.Structure' or None

    :param lig_mapping: Ligand mapping atom indices, or None
    :type lig_mapping: list or None

    :param ref_mapping: Reference mapping atom indices, or None
    :type ref_mapping: list or None

    :return: LID image
    :rtype: 'PyQt5.QtGui.QImage'
    """

    with mmerr.disable_mmerr():
        sk = sketcher.sketcher()
        sk.showBondCustomLabels(True)
        sk.setMaximumWidth(800)
        sk.setMaximumHeight(800)
        sk.setLIDMode(True)

        lid = sketcher.sketcherLID(sk.getScene())

        if ref_st:
            lid.setLigandWithTemplate(lig_st, ref_st, lig_mapping, ref_mapping)
        else:
            lid.setLigand(lig_st)

        lid.setReceptor(rec_st)
        lid.setReceptor(rec_st)
        lid.pullSaltBridges()
        lid.pullHBonds()
        lid.compute()
        img = sk.getQImage()

        return img