def JP10CalcDistDev(): """ A test of distance deviations, given a mapping """ a = MolecularCoordinates.readMOLFile('JP10A.mol') b = MolecularCoordinates.readMOLFile('JP10B.mol') #atomMap = {1:1, 2:2, 3:3, 4:4, 5:5, 6:6, 7:7, 8:8, 9:9, 10:10, 11:11, 12:12, 13:13, 14:14, 15:15, 16:16, 17:17, 18:18, 19:19, 20:20, 21:21, 22:22, 23:23, 24:24, 25:25, 26:26} #"correct" mapping #atomMap = {1: 2, 2: 1, 3: 3, 4: 4, 5: 5, 6: 6, 7: 7, 8: 8, 9: 9, 10: 10, 11: 11, 12: 12, 13: 13, 14: 14, 15: 15, 16: 16, 17: 17, 18: 18, 19: 19, 20: 20, 21: 21, 22: 22, 23: 24, 24: 25, 25: 26, 26: 23}#test mapping #15 atomMap = {1: 1, 2: 2, 3: 3, 4: 4, 5: 5, 6: 6, 7: 7, 8: 8, 9: 9, 10: 10, 11: 11, 12: 12, 13: 13, 14: 14, 15: 15, 16: 16, 17: 17, 18: 18, 19: 19, 20: 20, 21: 21, 22: 22, 23: 24, 24: 25, 25: 26, 26: 23} #test mapping #13 (distDevAbs,distDevRel) = MolecularCoordinates.calcDistanceDeviationsGivenMapping(a, b, atomMap) distDevAbsMax = MolecularCoordinates.dictionaryMaxAbs(distDevAbs) distDevRelMax = MolecularCoordinates.dictionaryMaxAbs(distDevRel) print distDevAbsMax
def JP10CalcDistDev(): """ A test of distance deviations, given a mapping """ a = MolecularCoordinates.readMOLFile("JP10A.mol") b = MolecularCoordinates.readMOLFile("JP10B.mol") # atomMap = {1:1, 2:2, 3:3, 4:4, 5:5, 6:6, 7:7, 8:8, 9:9, 10:10, 11:11, 12:12, 13:13, 14:14, 15:15, 16:16, 17:17, 18:18, 19:19, 20:20, 21:21, 22:22, 23:23, 24:24, 25:25, 26:26} #"correct" mapping # atomMap = {1: 2, 2: 1, 3: 3, 4: 4, 5: 5, 6: 6, 7: 7, 8: 8, 9: 9, 10: 10, 11: 11, 12: 12, 13: 13, 14: 14, 15: 15, 16: 16, 17: 17, 18: 18, 19: 19, 20: 20, 21: 21, 22: 22, 23: 24, 24: 25, 25: 26, 26: 23}#test mapping #15 atomMap = { 1: 1, 2: 2, 3: 3, 4: 4, 5: 5, 6: 6, 7: 7, 8: 8, 9: 9, 10: 10, 11: 11, 12: 12, 13: 13, 14: 14, 15: 15, 16: 16, 17: 17, 18: 18, 19: 19, 20: 20, 21: 21, 22: 22, 23: 24, 24: 25, 25: 26, 26: 23, } # test mapping #13 (distDevAbs, distDevRel) = MolecularCoordinates.calcDistanceDeviationsGivenMapping(a, b, atomMap) distDevAbsMax = MolecularCoordinates.dictionaryMaxAbs(distDevAbs) distDevRelMax = MolecularCoordinates.dictionaryMaxAbs(distDevRel) print distDevAbsMax
def DistinctJP10Conf(): a = MolecularCoordinates.readMOLFile("JP10A.mol") b = MolecularCoordinates.readMOLFile("JP10B.mol") return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.10)
def Buckminsterfullerene(): a = MolecularCoordinates.readMOLFile("c60_c.mol") b = MolecularCoordinates.readMOLFile("c60_c.mol") return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.01)
def DistinctJP10Conf(): a = MolecularCoordinates.readMOLFile('JP10A.mol') b = MolecularCoordinates.readMOLFile('JP10B.mol') return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.10)
def Buckminsterfullerene(): a = MolecularCoordinates.readMOLFile('c60_c.mol') b = MolecularCoordinates.readMOLFile('c60_c.mol') return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.01)