def __init__(self):
WeightedMultiTerm.__init__(self)
self.add_term(Electrostatics(), 0.1146)
self.add_term(NewHydrogenBonding(), 0.1852) #.0656*2.82292 = 0.1851836
self.add_term(NewVanDerWaalsHybridWeights(),
1.0) #varying weights in scorer
self.add_term(NewDesolvation(), 1.0) #.1711*0.10188 = 0.0174317
def __init__(self):
self.prop = 'ad4_energy'
WeightedMultiTerm.__init__(self)
AutoDockTermWeights4.__init__(self)
self.add_term(Electrostatics(), self.estat_weight)
self.add_term(NewHydrogenBonding(), self.hbond_weight)
self.add_term(NewVanDerWaals(), self.vdw_weight) #.1485*1.002
self.add_term(NewDesolvation(), self.dsolv_weight)
def __init__(self):
self.prop = 'ad305_energy'
WeightedMultiTerm.__init__(self)
AutoDockTermWeights305.__init__(self)
self.add_term(Electrostatics(), self.estat_weight)
self.add_term(HydrogenBonding(), self.hbond_weight)
self.add_term(VanDerWaals(), self.vdw_weight)
self.add_term(Desolvation(), self.dsolv_weight)
def setup_scorer(self):
# construct atom_map scorer...
self.atom_map_scorer = AutoGrid305Scorer()
self.atom_map_scorer.set_molecular_system(self.ms)
# ... and electrostatics scorer
self.estat_map_scorer = WeightedMultiTerm()
self.estat_map_scorer.add_term(Electrostatics(),
AutoDockTermWeights305().estat_weight)
self.estat_map_scorer.set_molecular_system(self.ms)
def __init__(self, exclude_torsFreeEnergy=False, verbose=False):
self.verbose = verbose
if verbose:
print "initialized exclude_torsFreeEnergy=", exclude_torsFreeEnergy
self.prop = 'ad41_energy'
self.exclude_torsFreeEnergy = exclude_torsFreeEnergy
WeightedMultiTerm.__init__(self)
AutoDockTermWeights41.__init__(self)
self.add_term(Electrostatics(), self.estat_weight)
self.add_term(NewHydrogenBonding(), self.hbond_weight)
self.add_term(NewVanDerWaals(), self.vdw_weight)
self.add_term(NewDesolvation(), self.dsolv_weight)
self.supported_types = self.get_supported_types()
def setup_scorer(self):
# construct atom_map scorer...
#lenB is required for newHydrogenBonding term
npts = self.grid_map.npts
self.ms.lenB = npts[0] * npts[1] * npts[2]
self.atom_map_scorer = AutoGrid4Scorer()
self.atom_map_scorer.set_molecular_system(self.ms)
# ... and newdesolvationdesolvmap scorer
self.desolv_map_scorer = WeightedMultiTerm()
self.desolv_map_scorer.add_term(NewDesolvationDesolvMap(),
AutoDockTermWeights4().dsolv_weight)
self.desolv_map_scorer.set_molecular_system(self.ms)
# ... and electrostatics scorer
self.estat_map_scorer = WeightedMultiTerm()
self.estat_map_scorer.add_term(Electrostatics(),
AutoDockTermWeights4().estat_weight)
self.estat_map_scorer.set_molecular_system(self.ms)
def __init__(self):
WeightedMultiTerm.__init__(self)
self.add_term(Electrostatics(), self.estat_weight)
self.add_term(NewHydrogenBonding(), self.hbond_weight)
self.add_term(NewVanDerWaals(), self.vdw_weight) #.1485*1.002
self.add_term(NewDesolvationLigOnly(), self.dsolv_weight)