Source code for schrodinger.application.watermap.watermap_scoring

# Contributors: Byungchan Kim, Matvey Adzhigirey
# Copyright Schrodinger, LLC. All rights reserved.

import numpy

import schrodinger.utils.cmdline as cmdline
from schrodinger import structure
from schrodinger.infra import mm

PRECISION = 5
ENERGY_BULK = -19.67


def score_ligand(watermap_st, lig_st, scale_factor):
    """
    Calculates interaction entropy, enthalpy, and free energy between the
    watermap and the specified ligand.
    Also calculates the overlap for each site.
    """

    wm = mm.WaterMapStructure(watermap_st.handle)
    lig_score = mm.LigandScoreStructure(wm, lig_st.handle, scale_factor)

    entropies = numpy.array(lig_score.getTdSSite()).round(decimals=PRECISION)
    enthalpies = numpy.array(lig_score.getdHSite()).round(decimals=PRECISION)
    dGs = numpy.array(lig_score.getdGSite()).round(decimals=PRECISION)
    overlaps = numpy.array(lig_score.getOverlapSite()).round(decimals=PRECISION)

    return (entropies, enthalpies, dGs, overlaps)


if __name__ == "__main__":
    usage = ""
    cmd = cmdline.SingleDashOptionParser(usage=usage)

    opt, args = cmd.parse_args()

    wm_ct = structure.Structure.read(args[0])
    lig_ct = structure.Structure.read(args[1])

    score_ligand(wm_ct, lig_ct, 0.8)