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 __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 __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 __init__(self, weights=AutoDockVinaTermWeights(), cutoff=8.0, exclude_one_four=False, weed_bonds=False, verbose=False): self.prop = 'vina_energy' self.cutoff = cutoff WeightedMultiTerm.__init__(self) self.add_term(Gauss(0, 0.5, cutoff), weights.gauss1) self.add_term(Gauss(3.0, 2.0, cutoff), weights.gauss2) self.add_term(Repulsion(0., cutoff), weights.repulsion) self.add_term(Non_dir_h_bond(-0.7, 0., cutoff), weights.hydrogen) self.add_term(Hydrophobic(0.5, 1.5, cutoff), weights.hydrophobic) self.num_tors_div_wt = weights.rot #weight_rot=0.05846;((5*weight_rot/ 0.1) - 1)line618 main.cpp v.1.1.2 self.verbose = verbose
def __init__(self): WeightedMultiTerm.__init__(self) AutoDockTermWeights305.__init__(self) self.add_term(HydrogenBonding(), self.hbond_weight) self.add_term(VanDerWaals(), self.vdw_weight) self.add_term(Desolvation(), self.dsolv_weight)
def __init__(self): WeightedMultiTerm.__init__(self) AutoDockTermWeights4.__init__(self) self.add_term(NewHydrogenBonding(), self.hbond_weight) self.add_term(NewVanDerWaals(), self.vdw_weight) self.add_term(NewDesolvationAtomMap(), self.dsolv_weight)
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): 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)
def __init__(self, exclude_one_four=False, weed_bonds=False): WeightedMultiTerm.__init__(self) self.exclude_one_four = exclude_one_four self.weed_bonds = weed_bonds