* configure.in, configure, Makefiles: Bump version number to

2.1.0b5.

scripts/python/openbabel.py

@@ -707,7 +707,48 @@ cross = _openbabel.cross
 vectorAngle = _openbabel.vectorAngle
 CalcTorsionAngle = _openbabel.CalcTorsionAngle
 Point2Plane = _openbabel.Point2Plane
+Point2PlaneAngle = _openbabel.Point2PlaneAngle
 Trim = _openbabel.Trim
+UndefinedData = _openbabel.UndefinedData
+PairData = _openbabel.PairData
+EnergyData = _openbabel.EnergyData
+CommentData = _openbabel.CommentData
+ConformerData = _openbabel.ConformerData
+ExternalBondData = _openbabel.ExternalBondData
+RotamerList = _openbabel.RotamerList
+VirtualBondData = _openbabel.VirtualBondData
+RingData = _openbabel.RingData
+TorsionData = _openbabel.TorsionData
+AngleData = _openbabel.AngleData
+SerialNums = _openbabel.SerialNums
+UnitCell = _openbabel.UnitCell
+SpinData = _openbabel.SpinData
+ChargeData = _openbabel.ChargeData
+SymmetryData = _openbabel.SymmetryData
+ChiralData = _openbabel.ChiralData
+OccupationData = _openbabel.OccupationData
+DensityData = _openbabel.DensityData
+ElectronicData = _openbabel.ElectronicData
+VibrationData = _openbabel.VibrationData
+RotationData = _openbabel.RotationData
+NuclearData = _openbabel.NuclearData
+SetData = _openbabel.SetData
+CustomData0 = _openbabel.CustomData0
+CustomData1 = _openbabel.CustomData1
+CustomData2 = _openbabel.CustomData2
+CustomData3 = _openbabel.CustomData3
+CustomData4 = _openbabel.CustomData4
+CustomData5 = _openbabel.CustomData5
+CustomData6 = _openbabel.CustomData6
+CustomData7 = _openbabel.CustomData7
+CustomData8 = _openbabel.CustomData8
+CustomData9 = _openbabel.CustomData9
+CustomData10 = _openbabel.CustomData10
+CustomData11 = _openbabel.CustomData11
+CustomData12 = _openbabel.CustomData12
+CustomData13 = _openbabel.CustomData13
+CustomData14 = _openbabel.CustomData14
+CustomData15 = _openbabel.CustomData15
 any = _openbabel.any
 readInput = _openbabel.readInput
 userInput = _openbabel.userInput
@@ -736,46 +777,6 @@ VZero = cvar.VZero
 VX = cvar.VX
 VY = cvar.VY
 VZ = cvar.VZ
-UndefinedData = cvar.UndefinedData
-PairData = cvar.PairData
-EnergyData = cvar.EnergyData
-CommentData = cvar.CommentData
-ConformerData = cvar.ConformerData
-ExternalBondData = cvar.ExternalBondData
-RotamerList = cvar.RotamerList
-VirtualBondData = cvar.VirtualBondData
-RingData = cvar.RingData
-TorsionData = cvar.TorsionData
-AngleData = cvar.AngleData
-SerialNums = cvar.SerialNums
-UnitCell = cvar.UnitCell
-SpinData = cvar.SpinData
-ChargeData = cvar.ChargeData
-SymmetryData = cvar.SymmetryData
-ChiralData = cvar.ChiralData
-OccupationData = cvar.OccupationData
-DensityData = cvar.DensityData
-ElectronicData = cvar.ElectronicData
-VibrationData = cvar.VibrationData
-RotationData = cvar.RotationData
-NuclearData = cvar.NuclearData
-SetData = cvar.SetData
-CustomData0 = cvar.CustomData0
-CustomData1 = cvar.CustomData1
-CustomData2 = cvar.CustomData2
-CustomData3 = cvar.CustomData3
-CustomData4 = cvar.CustomData4
-CustomData5 = cvar.CustomData5
-CustomData6 = cvar.CustomData6
-CustomData7 = cvar.CustomData7
-CustomData8 = cvar.CustomData8
-CustomData9 = cvar.CustomData9
-CustomData10 = cvar.CustomData10
-CustomData11 = cvar.CustomData11
-CustomData12 = cvar.CustomData12
-CustomData13 = cvar.CustomData13
-CustomData14 = cvar.CustomData14
-CustomData15 = cvar.CustomData15
 
 class OBCommentData(OBGenericData):
     thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
@@ -1348,6 +1349,97 @@ AA_HIS = _openbabel.AA_HIS
 AA_CYS = _openbabel.AA_CYS
 AA_MET = _openbabel.AA_MET
 AA_TRP = _openbabel.AA_TRP
+ACIDIC = _openbabel.ACIDIC
+ACYCLIC = _openbabel.ACYCLIC
+ALIPHATIC = _openbabel.ALIPHATIC
+AROMATIC = _openbabel.AROMATIC
+BASIC = _openbabel.BASIC
+BURIED = _openbabel.BURIED
+CHARGED = _openbabel.CHARGED
+CYCLIC = _openbabel.CYCLIC
+HYDROPHOBIC = _openbabel.HYDROPHOBIC
+LARGE = _openbabel.LARGE
+MEDIUM = _openbabel.MEDIUM
+NEGATIVE = _openbabel.NEGATIVE
+NEUTRAL = _openbabel.NEUTRAL
+POLAR = _openbabel.POLAR
+POSITIVE = _openbabel.POSITIVE
+SMALL = _openbabel.SMALL
+SURFACE = _openbabel.SURFACE
+ALPHA_CARBON = _openbabel.ALPHA_CARBON
+AMINO_BACKBONE = _openbabel.AMINO_BACKBONE
+BACKBONE = _openbabel.BACKBONE
+CYSTEINE_SULPHUR = _openbabel.CYSTEINE_SULPHUR
+LIGAND = _openbabel.LIGAND
+NUCLEIC_BACKBONE = _openbabel.NUCLEIC_BACKBONE
+SHAPELY_BACKBONE = _openbabel.SHAPELY_BACKBONE
+SHAPELY_SPECIAL = _openbabel.SHAPELY_SPECIAL
+SIDECHAIN = _openbabel.SIDECHAIN
+SUGAR_PHOSPHATE = _openbabel.SUGAR_PHOSPHATE
+ALA = _openbabel.ALA
+GLY = _openbabel.GLY
+LEU = _openbabel.LEU
+SER = _openbabel.SER
+VAL = _openbabel.VAL
+THR = _openbabel.THR
+LYS = _openbabel.LYS
+ASP = _openbabel.ASP
+ILE = _openbabel.ILE
+ASN = _openbabel.ASN
+GLU = _openbabel.GLU
+PRO = _openbabel.PRO
+ARG = _openbabel.ARG
+PHE = _openbabel.PHE
+GLN = _openbabel.GLN
+TYR = _openbabel.TYR
+HIS = _openbabel.HIS
+CYS = _openbabel.CYS
+MET = _openbabel.MET
+TRP = _openbabel.TRP
+ASX = _openbabel.ASX
+GLX = _openbabel.GLX
+PCA = _openbabel.PCA
+HYP = _openbabel.HYP
+A = _openbabel.A
+C = _openbabel.C
+G = _openbabel.G
+T = _openbabel.T
+U = _openbabel.U
+UPLUS = _openbabel.UPLUS
+I = _openbabel.I
+_1MA = _openbabel._1MA
+_5MC = _openbabel._5MC
+OMC = _openbabel.OMC
+_1MG = _openbabel._1MG
+_2MG = _openbabel._2MG
+M2G = _openbabel.M2G
+_7MG = _openbabel._7MG
+OMG = _openbabel.OMG
+YG = _openbabel.YG
+H2U = _openbabel.H2U
+_5MU = _openbabel._5MU
+PSU = _openbabel.PSU
+UNK = _openbabel.UNK
+ACE = _openbabel.ACE
+FOR = _openbabel.FOR
+HOH = _openbabel.HOH
+DOD = _openbabel.DOD
+SO4 = _openbabel.SO4
+PO4 = _openbabel.PO4
+NAD = _openbabel.NAD
+COA = _openbabel.COA
+NAP = _openbabel.NAP
+NDP = _openbabel.NDP
+AMINO = _openbabel.AMINO
+AMINO_NUCLEO = _openbabel.AMINO_NUCLEO
+COENZYME = _openbabel.COENZYME
+ION = _openbabel.ION
+NUCLEO = _openbabel.NUCLEO
+PROTEIN = _openbabel.PROTEIN
+PURINE = _openbabel.PURINE
+PYRIMIDINE = _openbabel.PYRIMIDINE
+SOLVENT = _openbabel.SOLVENT
+WATER = _openbabel.WATER
 class OBInternalCoord(object):
     thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
     __repr__ = _swig_repr
@@ -1363,97 +1455,6 @@ class OBInternalCoord(object):
     __del__ = lambda self : None;
 OBInternalCoord_swigregister = _openbabel.OBInternalCoord_swigregister
 OBInternalCoord_swigregister(OBInternalCoord)
-ACIDIC = cvar.ACIDIC
-ACYCLIC = cvar.ACYCLIC
-ALIPHATIC = cvar.ALIPHATIC
-AROMATIC = cvar.AROMATIC
-BASIC = cvar.BASIC
-BURIED = cvar.BURIED
-CHARGED = cvar.CHARGED
-CYCLIC = cvar.CYCLIC
-HYDROPHOBIC = cvar.HYDROPHOBIC
-LARGE = cvar.LARGE
-MEDIUM = cvar.MEDIUM
-NEGATIVE = cvar.NEGATIVE
-NEUTRAL = cvar.NEUTRAL
-POLAR = cvar.POLAR
-POSITIVE = cvar.POSITIVE
-SMALL = cvar.SMALL
-SURFACE = cvar.SURFACE
-ALPHA_CARBON = cvar.ALPHA_CARBON
-AMINO_BACKBONE = cvar.AMINO_BACKBONE
-BACKBONE = cvar.BACKBONE
-CYSTEINE_SULPHUR = cvar.CYSTEINE_SULPHUR
-LIGAND = cvar.LIGAND
-NUCLEIC_BACKBONE = cvar.NUCLEIC_BACKBONE
-SHAPELY_BACKBONE = cvar.SHAPELY_BACKBONE
-SHAPELY_SPECIAL = cvar.SHAPELY_SPECIAL
-SIDECHAIN = cvar.SIDECHAIN
-SUGAR_PHOSPHATE = cvar.SUGAR_PHOSPHATE
-ALA = cvar.ALA
-GLY = cvar.GLY
-LEU = cvar.LEU
-SER = cvar.SER
-VAL = cvar.VAL
-THR = cvar.THR
-LYS = cvar.LYS
-ASP = cvar.ASP
-ILE = cvar.ILE
-ASN = cvar.ASN
-GLU = cvar.GLU
-PRO = cvar.PRO
-ARG = cvar.ARG
-PHE = cvar.PHE
-GLN = cvar.GLN
-TYR = cvar.TYR
-HIS = cvar.HIS
-CYS = cvar.CYS
-MET = cvar.MET
-TRP = cvar.TRP
-ASX = cvar.ASX
-GLX = cvar.GLX
-PCA = cvar.PCA
-HYP = cvar.HYP
-A = cvar.A
-C = cvar.C
-G = cvar.G
-T = cvar.T
-U = cvar.U
-UPLUS = cvar.UPLUS
-I = cvar.I
-_1MA = cvar._1MA
-_5MC = cvar._5MC
-OMC = cvar.OMC
-_1MG = cvar._1MG
-_2MG = cvar._2MG
-M2G = cvar.M2G
-_7MG = cvar._7MG
-OMG = cvar.OMG
-YG = cvar.YG
-H2U = cvar.H2U
-_5MU = cvar._5MU
-PSU = cvar.PSU
-UNK = cvar.UNK
-ACE = cvar.ACE
-FOR = cvar.FOR
-HOH = cvar.HOH
-DOD = cvar.DOD
-SO4 = cvar.SO4
-PO4 = cvar.PO4
-NAD = cvar.NAD
-COA = cvar.COA
-NAP = cvar.NAP
-NDP = cvar.NDP
-AMINO = cvar.AMINO
-AMINO_NUCLEO = cvar.AMINO_NUCLEO
-COENZYME = cvar.COENZYME
-ION = cvar.ION
-NUCLEO = cvar.NUCLEO
-PROTEIN = cvar.PROTEIN
-PURINE = cvar.PURINE
-PYRIMIDINE = cvar.PYRIMIDINE
-SOLVENT = cvar.SOLVENT
-WATER = cvar.WATER
 
 OB_4RING_ATOM = _openbabel.OB_4RING_ATOM
 OB_3RING_ATOM = _openbabel.OB_3RING_ATOM
@@ -3105,10 +3106,6 @@ class OBIter(object):
         else:
             raise StopIteration
 
-class OBFingerprintIter(OBIter):
-    """Iterator over the available fingerprints."""
-    OBiterator = OBFingerprint._Iter
-OBFingerprint.Iter = OBFingerprintIter
 class OBAtomAtomIter(OBIter):
     """Iterator over the atoms attached to an atom."""
     OBiterator = _OBAtomAtomIter