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  • Committer: Package Import Robot
  • Author(s): Daniel Leidert
  • Date: 2013-05-22 19:08:27 UTC
  • mfrom: (1.1.11) (7.1.9 sid)
  • Revision ID: package-import@ubuntu.com-20130522190827-72q0fnx5y2nm3bc0
Tags: 2.3.2+dfsg-1
* New upstream release.
* debian/control: Dropped DM-Upload-Allowed field.
  (Standards-Version): Bumped to 3.9.4.
* debian/copyright: Massive update.
* debian/upstream: Author name update.
* debian/get-orig-source.sh: Remove the windows-*/ directory too.
* debian/openbabel.install: Removed roundtrip manpage.
* debian/openbabel-gui.install: Fixed manpage name.
* debian/openbabel-gui.links: Removed unused file.
* debian/rules: Enable OpenMP. Disable tests on `nocheck'.
* debian/patches/gaussformat_nosym.patch: Dropped. Applied upstream.
* debian/patches/moldenformat_coordonly.patch: Ditto.
* debian/patches/obspectrophore_man.patch: Ditto.
* debian/patches/fix_ftbfs.patch: Added.
  - Fix several FTBFS issues in upstream build system.
* debian/patches/series: Adjusted.

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scripts/python/openbabel.py
6
6
    import DLFCN as dl
7
7
  sys.setdlopenflags(sys.getdlopenflags() | dl.RTLD_GLOBAL)
8
8
# This file was automatically generated by SWIG (http://www.swig.org).
9
 
# Version 2.0.4
 
9
# Version 2.0.8
10
10
#
11
11
# Do not make changes to this file unless you know what you are doing--modify
12
12
# the SWIG interface file instead.
193
193
vectorDouble_swigregister = _openbabel.vectorDouble_swigregister
194
194
vectorDouble_swigregister(vectorDouble)
195
195
 
 
196
class vectorULong(object):
 
197
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
198
    __repr__ = _swig_repr
 
199
    def __iter__(self): return self.iterator()
 
200
    def __init__(self, *args): 
 
201
        _openbabel.vectorULong_swiginit(self,_openbabel.new_vectorULong(*args))
 
202
    __swig_destroy__ = _openbabel.delete_vectorULong
 
203
vectorULong.iterator = new_instancemethod(_openbabel.vectorULong_iterator,None,vectorULong)
 
204
vectorULong.__nonzero__ = new_instancemethod(_openbabel.vectorULong___nonzero__,None,vectorULong)
 
205
vectorULong.__bool__ = new_instancemethod(_openbabel.vectorULong___bool__,None,vectorULong)
 
206
vectorULong.__len__ = new_instancemethod(_openbabel.vectorULong___len__,None,vectorULong)
 
207
vectorULong.__getslice__ = new_instancemethod(_openbabel.vectorULong___getslice__,None,vectorULong)
 
208
vectorULong.__setslice__ = new_instancemethod(_openbabel.vectorULong___setslice__,None,vectorULong)
 
209
vectorULong.__delslice__ = new_instancemethod(_openbabel.vectorULong___delslice__,None,vectorULong)
 
210
vectorULong.__delitem__ = new_instancemethod(_openbabel.vectorULong___delitem__,None,vectorULong)
 
211
vectorULong.__getitem__ = new_instancemethod(_openbabel.vectorULong___getitem__,None,vectorULong)
 
212
vectorULong.__setitem__ = new_instancemethod(_openbabel.vectorULong___setitem__,None,vectorULong)
 
213
vectorULong_swigregister = _openbabel.vectorULong_swigregister
 
214
vectorULong_swigregister(vectorULong)
 
215
 
196
216
class vectorString(object):
197
217
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
198
218
    __repr__ = _swig_repr
565
585
def toVirtualBond(*args):
566
586
  return _openbabel.toVirtualBond(*args)
567
587
toVirtualBond = _openbabel.toVirtualBond
 
588
 
 
589
def toTetrahedralStereo(*args):
 
590
  return _openbabel.toTetrahedralStereo(*args)
 
591
toTetrahedralStereo = _openbabel.toTetrahedralStereo
 
592
 
 
593
def toCisTransStereo(*args):
 
594
  return _openbabel.toCisTransStereo(*args)
 
595
toCisTransStereo = _openbabel.toCisTransStereo
 
596
 
 
597
def toSquarePlanarStereo(*args):
 
598
  return _openbabel.toSquarePlanarStereo(*args)
 
599
toSquarePlanarStereo = _openbabel.toSquarePlanarStereo
568
600
class OBGlobalDataBase(object):
569
601
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
570
602
    __repr__ = _swig_repr
689
721
class OBRandom(object):
690
722
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
691
723
    __repr__ = _swig_repr
692
 
    def __init__(self, useSys = False): 
 
724
    def __init__(self, useSys=False): 
693
725
        _openbabel.OBRandom_swiginit(self,_openbabel.new_OBRandom(useSys))
694
726
    __swig_destroy__ = _openbabel.delete_OBRandom
695
727
OBRandom.Seed = new_instancemethod(_openbabel.OBRandom_Seed,None,OBRandom)
777
809
  return _openbabel.__add__(*args)
778
810
__add__ = _openbabel.__add__
779
811
 
 
812
def __sub__(*args):
 
813
  return _openbabel.__sub__(*args)
 
814
__sub__ = _openbabel.__sub__
 
815
 
780
816
def __div__(*args):
781
817
  return _openbabel.__div__(*args)
782
818
__div__ = _openbabel.__div__
783
819
 
 
820
def __mul__(*args):
 
821
  return _openbabel.__mul__(*args)
 
822
__mul__ = _openbabel.__mul__
 
823
 
784
824
def dot(*args):
785
825
  return _openbabel.dot(*args)
786
826
dot = _openbabel.dot
844
884
matrix3x3.findEigenvectorsIfSymmetric = new_instancemethod(_openbabel.matrix3x3_findEigenvectorsIfSymmetric,None,matrix3x3)
845
885
matrix3x3_swigregister = _openbabel.matrix3x3_swigregister
846
886
matrix3x3_swigregister(matrix3x3)
847
 
 
848
 
def __sub__(*args):
849
 
  return _openbabel.__sub__(*args)
850
 
__sub__ = _openbabel.__sub__
851
 
 
852
 
def __mul__(*args):
853
 
  return _openbabel.__mul__(*args)
854
 
__mul__ = _openbabel.__mul__
855
887
cvar = _openbabel.cvar
856
888
VZero = cvar.VZero
857
889
VX = cvar.VX
1613
1645
WRITEONEONLY = _openbabel.WRITEONEONLY
1614
1646
WRITEBINARY = _openbabel.WRITEBINARY
1615
1647
READXML = _openbabel.READXML
 
1648
DEPICTION2D = _openbabel.DEPICTION2D
1616
1649
DEFAULTFORMAT = _openbabel.DEFAULTFORMAT
1617
1650
class OBFormat(OBPlugin):
1618
1651
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1921
1954
    _dst = _swig_property(_openbabel.OBInternalCoord__dst_get, _openbabel.OBInternalCoord__dst_set)
1922
1955
    _ang = _swig_property(_openbabel.OBInternalCoord__ang_get, _openbabel.OBInternalCoord__ang_set)
1923
1956
    _tor = _swig_property(_openbabel.OBInternalCoord__tor_get, _openbabel.OBInternalCoord__tor_set)
1924
 
    def __init__(self, a = None, b = None, c = None, dst = 0.0, ang = 0.0, 
1925
 
    tor = 0.0): 
 
1957
    def __init__(self, a=None, b=None, c=None, dst=0.0, ang=0.0, tor=0.0): 
1926
1958
        _openbabel.OBInternalCoord_swiginit(self,_openbabel.new_OBInternalCoord(a, b, c, dst, ang, tor))
1927
1959
    __swig_destroy__ = _openbabel.delete_OBInternalCoord
1928
1960
OBInternalCoord_swigregister = _openbabel.OBInternalCoord_swigregister
1941
1973
OB_NEG_CHIRAL_ATOM = _openbabel.OB_NEG_CHIRAL_ATOM
1942
1974
OB_ATOM_HAS_NO_H = _openbabel.OB_ATOM_HAS_NO_H
1943
1975
OB_ATOM_NOT_H_DEFICIENT = _openbabel.OB_ATOM_NOT_H_DEFICIENT
 
1976
OBATOM_TYPE_LEN = _openbabel.OBATOM_TYPE_LEN
1944
1977
class OBAtom(OBBase):
1945
1978
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
1946
1979
    __repr__ = _swig_repr
2405
2438
OBMol_ClassDescription = _openbabel.OBMol_ClassDescription
2406
2439
 
2407
2440
 
 
2441
def ThrowError(*args):
 
2442
  return _openbabel.ThrowError(*args)
 
2443
ThrowError = _openbabel.ThrowError
 
2444
 
2408
2445
def CartesianToInternal(*args):
2409
2446
  return _openbabel.CartesianToInternal(*args)
2410
2447
CartesianToInternal = _openbabel.CartesianToInternal
2459
2496
OBRing.findCenterAndNormal = new_instancemethod(_openbabel.OBRing_findCenterAndNormal,None,OBRing)
2460
2497
OBRing_swigregister = _openbabel.OBRing_swigregister
2461
2498
OBRing_swigregister(OBRing)
2462
 
 
2463
 
def ThrowError(*args):
2464
 
  return _openbabel.ThrowError(*args)
2465
 
ThrowError = _openbabel.ThrowError
2466
2499
NoId = cvar.NoId
2467
2500
 
2468
2501
 
3219
3252
  return _openbabel.OBChargeModel_FindType(*args)
3220
3253
OBChargeModel_FindType = _openbabel.OBChargeModel_FindType
3221
3254
 
 
3255
class OBChemTsfm(object):
 
3256
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
3257
    __repr__ = _swig_repr
 
3258
    def __init__(self): 
 
3259
        _openbabel.OBChemTsfm_swiginit(self,_openbabel.new_OBChemTsfm())
 
3260
    __swig_destroy__ = _openbabel.delete_OBChemTsfm
 
3261
OBChemTsfm.Init = new_instancemethod(_openbabel.OBChemTsfm_Init,None,OBChemTsfm)
 
3262
OBChemTsfm.Apply = new_instancemethod(_openbabel.OBChemTsfm_Apply,None,OBChemTsfm)
 
3263
OBChemTsfm.IsAcid = new_instancemethod(_openbabel.OBChemTsfm_IsAcid,None,OBChemTsfm)
 
3264
OBChemTsfm.IsBase = new_instancemethod(_openbabel.OBChemTsfm_IsBase,None,OBChemTsfm)
 
3265
OBChemTsfm_swigregister = _openbabel.OBChemTsfm_swigregister
 
3266
OBChemTsfm_swigregister(OBChemTsfm)
 
3267
 
 
3268
class OBPhModel(OBGlobalDataBase):
 
3269
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
3270
    __repr__ = _swig_repr
 
3271
    def __init__(self): 
 
3272
        _openbabel.OBPhModel_swiginit(self,_openbabel.new_OBPhModel())
 
3273
    __swig_destroy__ = _openbabel.delete_OBPhModel
 
3274
OBPhModel.AssignSeedPartialCharge = new_instancemethod(_openbabel.OBPhModel_AssignSeedPartialCharge,None,OBPhModel)
 
3275
OBPhModel.CorrectForPH = new_instancemethod(_openbabel.OBPhModel_CorrectForPH,None,OBPhModel)
 
3276
OBPhModel_swigregister = _openbabel.OBPhModel_swigregister
 
3277
OBPhModel_swigregister(OBPhModel)
 
3278
 
3222
3279
class OBGraphSym(object):
3223
3280
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3224
3281
    __repr__ = _swig_repr
3253
3310
def MapsTo(*args):
3254
3311
  return _openbabel.MapsTo(*args)
3255
3312
MapsTo = _openbabel.MapsTo
 
3313
 
 
3314
def FindAutomorphisms(*args):
 
3315
  return _openbabel.FindAutomorphisms(*args)
 
3316
FindAutomorphisms = _openbabel.FindAutomorphisms
3256
3317
class OBQueryAtom(object):
3257
3318
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3258
3319
    __repr__ = _swig_repr
3259
 
    def __init__(self, atomicNum = 6, isInRing = False, isAromatic = False): 
 
3320
    def __init__(self, atomicNum=6, isInRing=False, isAromatic=False): 
3260
3321
        _openbabel.OBQueryAtom_swiginit(self,_openbabel.new_OBQueryAtom(atomicNum, isInRing, isAromatic))
3261
3322
    __swig_destroy__ = _openbabel.delete_OBQueryAtom
3262
3323
OBQueryAtom.GetIndex = new_instancemethod(_openbabel.OBQueryAtom_GetIndex,None,OBQueryAtom)
3266
3327
OBQueryAtom_swigregister = _openbabel.OBQueryAtom_swigregister
3267
3328
OBQueryAtom_swigregister(OBQueryAtom)
3268
3329
 
3269
 
def FindAutomorphisms(*args):
3270
 
  return _openbabel.FindAutomorphisms(*args)
3271
 
FindAutomorphisms = _openbabel.FindAutomorphisms
3272
 
 
3273
3330
class OBQueryBond(object):
3274
3331
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3275
3332
    __repr__ = _swig_repr
3299
3356
OBQuery_swigregister = _openbabel.OBQuery_swigregister
3300
3357
OBQuery_swigregister(OBQuery)
3301
3358
 
 
3359
 
 
3360
def CompileMoleculeQuery(*args):
 
3361
  return _openbabel.CompileMoleculeQuery(*args)
 
3362
CompileMoleculeQuery = _openbabel.CompileMoleculeQuery
 
3363
 
 
3364
def CompileSmilesQuery(*args):
 
3365
  return _openbabel.CompileSmilesQuery(*args)
 
3366
CompileSmilesQuery = _openbabel.CompileSmilesQuery
 
3367
 
 
3368
def CanonicalLabels(*args):
 
3369
  return _openbabel.CanonicalLabels(*args)
 
3370
CanonicalLabels = _openbabel.CanonicalLabels
3302
3371
class OBStereo(object):
3303
3372
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3304
3373
    __repr__ = _swig_repr
3335
3404
OBStereo_swigregister = _openbabel.OBStereo_swigregister
3336
3405
OBStereo_swigregister(OBStereo)
3337
3406
 
3338
 
def CompileMoleculeQuery(*args):
3339
 
  return _openbabel.CompileMoleculeQuery(*args)
3340
 
CompileMoleculeQuery = _openbabel.CompileMoleculeQuery
3341
 
 
3342
 
def CompileSmilesQuery(*args):
3343
 
  return _openbabel.CompileSmilesQuery(*args)
3344
 
CompileSmilesQuery = _openbabel.CompileSmilesQuery
3345
 
 
3346
 
def CanonicalLabels(*args):
3347
 
  return _openbabel.CanonicalLabels(*args)
3348
 
CanonicalLabels = _openbabel.CanonicalLabels
3349
 
 
3350
3407
def OBStereo_MakeRefs(*args):
3351
3408
  return _openbabel.OBStereo_MakeRefs(*args)
3352
3409
OBStereo_MakeRefs = _openbabel.OBStereo_MakeRefs
3414
3471
OBStereoFacade_swigregister(OBStereoFacade)
3415
3472
 
3416
3473
 
 
3474
def PerceiveStereo(*args):
 
3475
  return _openbabel.PerceiveStereo(*args)
 
3476
PerceiveStereo = _openbabel.PerceiveStereo
 
3477
 
 
3478
def StereoFrom2D(*args):
 
3479
  return _openbabel.StereoFrom2D(*args)
 
3480
StereoFrom2D = _openbabel.StereoFrom2D
 
3481
 
 
3482
def StereoFrom3D(*args):
 
3483
  return _openbabel.StereoFrom3D(*args)
 
3484
StereoFrom3D = _openbabel.StereoFrom3D
 
3485
 
3417
3486
def StereoFrom0D(*args):
3418
3487
  return _openbabel.StereoFrom0D(*args)
3419
3488
StereoFrom0D = _openbabel.StereoFrom0D
3420
3489
 
 
3490
def TetrahedralFrom3D(*args):
 
3491
  return _openbabel.TetrahedralFrom3D(*args)
 
3492
TetrahedralFrom3D = _openbabel.TetrahedralFrom3D
 
3493
 
 
3494
def TetrahedralFrom2D(*args):
 
3495
  return _openbabel.TetrahedralFrom2D(*args)
 
3496
TetrahedralFrom2D = _openbabel.TetrahedralFrom2D
 
3497
 
 
3498
def TetrahedralFrom0D(*args):
 
3499
  return _openbabel.TetrahedralFrom0D(*args)
 
3500
TetrahedralFrom0D = _openbabel.TetrahedralFrom0D
 
3501
 
 
3502
def CisTransFrom3D(*args):
 
3503
  return _openbabel.CisTransFrom3D(*args)
 
3504
CisTransFrom3D = _openbabel.CisTransFrom3D
 
3505
 
 
3506
def CisTransFrom2D(*args):
 
3507
  return _openbabel.CisTransFrom2D(*args)
 
3508
CisTransFrom2D = _openbabel.CisTransFrom2D
 
3509
 
3421
3510
def TetStereoToWedgeHash(*args):
3422
3511
  return _openbabel.TetStereoToWedgeHash(*args)
3423
3512
TetStereoToWedgeHash = _openbabel.TetStereoToWedgeHash
3429
3518
def StereoRefToImplicit(*args):
3430
3519
  return _openbabel.StereoRefToImplicit(*args)
3431
3520
StereoRefToImplicit = _openbabel.StereoRefToImplicit
 
3521
 
 
3522
def CisTransFrom0D(*args):
 
3523
  return _openbabel.CisTransFrom0D(*args)
 
3524
CisTransFrom0D = _openbabel.CisTransFrom0D
 
3525
 
 
3526
def FindStereogenicUnits(*args):
 
3527
  return _openbabel.FindStereogenicUnits(*args)
 
3528
FindStereogenicUnits = _openbabel.FindStereogenicUnits
3432
3529
SETWORD = _openbabel.SETWORD
3433
3530
WORDROLL = _openbabel.WORDROLL
3434
3531
WORDMASK = _openbabel.WORDMASK
3469
3566
OBBitVec_swigregister = _openbabel.OBBitVec_swigregister
3470
3567
OBBitVec_swigregister(OBBitVec)
3471
3568
 
3472
 
def PerceiveStereo(*args):
3473
 
  return _openbabel.PerceiveStereo(*args)
3474
 
PerceiveStereo = _openbabel.PerceiveStereo
3475
 
 
3476
 
def StereoFrom2D(*args):
3477
 
  return _openbabel.StereoFrom2D(*args)
3478
 
StereoFrom2D = _openbabel.StereoFrom2D
3479
 
 
3480
 
def StereoFrom3D(*args):
3481
 
  return _openbabel.StereoFrom3D(*args)
3482
 
StereoFrom3D = _openbabel.StereoFrom3D
3483
 
 
3484
 
def TetrahedralFrom3D(*args):
3485
 
  return _openbabel.TetrahedralFrom3D(*args)
3486
 
TetrahedralFrom3D = _openbabel.TetrahedralFrom3D
3487
 
 
3488
 
def TetrahedralFrom2D(*args):
3489
 
  return _openbabel.TetrahedralFrom2D(*args)
3490
 
TetrahedralFrom2D = _openbabel.TetrahedralFrom2D
3491
 
 
3492
 
def TetrahedralFrom0D(*args):
3493
 
  return _openbabel.TetrahedralFrom0D(*args)
3494
 
TetrahedralFrom0D = _openbabel.TetrahedralFrom0D
3495
 
 
3496
 
def CisTransFrom3D(*args):
3497
 
  return _openbabel.CisTransFrom3D(*args)
3498
 
CisTransFrom3D = _openbabel.CisTransFrom3D
3499
 
 
3500
 
def CisTransFrom2D(*args):
3501
 
  return _openbabel.CisTransFrom2D(*args)
3502
 
CisTransFrom2D = _openbabel.CisTransFrom2D
3503
 
 
3504
 
def CisTransFrom0D(*args):
3505
 
  return _openbabel.CisTransFrom0D(*args)
3506
 
CisTransFrom0D = _openbabel.CisTransFrom0D
3507
 
 
3508
 
def FindStereogenicUnits(*args):
3509
 
  return _openbabel.FindStereogenicUnits(*args)
3510
 
FindStereogenicUnits = _openbabel.FindStereogenicUnits
3511
 
 
3512
3569
 
3513
3570
def Tanimoto(*args):
3514
3571
  return _openbabel.Tanimoto(*args)
3701
3758
OBSpectrophore_swigregister = _openbabel.OBSpectrophore_swigregister
3702
3759
OBSpectrophore_swigregister(OBSpectrophore)
3703
3760
 
3704
 
class OBConformerFilter(object):
3705
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3706
 
    def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract")
3707
 
    __repr__ = _swig_repr
3708
 
    __swig_destroy__ = _openbabel.delete_OBConformerFilter
3709
 
OBConformerFilter.IsGood = new_instancemethod(_openbabel.OBConformerFilter_IsGood,None,OBConformerFilter)
3710
 
OBConformerFilter_swigregister = _openbabel.OBConformerFilter_swigregister
3711
 
OBConformerFilter_swigregister(OBConformerFilter)
3712
 
 
3713
 
class OBConformerFilters(OBConformerFilter):
3714
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3715
 
    __repr__ = _swig_repr
3716
 
    def __init__(self, *args): 
3717
 
        _openbabel.OBConformerFilters_swiginit(self,_openbabel.new_OBConformerFilters(*args))
3718
 
    __swig_destroy__ = _openbabel.delete_OBConformerFilters
3719
 
OBConformerFilters_swigregister = _openbabel.OBConformerFilters_swigregister
3720
 
OBConformerFilters_swigregister(OBConformerFilters)
3721
 
 
3722
 
class OBStericConformerFilter(OBConformerFilter):
3723
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3724
 
    __repr__ = _swig_repr
3725
 
    def __init__(self, *args): 
3726
 
        _openbabel.OBStericConformerFilter_swiginit(self,_openbabel.new_OBStericConformerFilter(*args))
3727
 
    __swig_destroy__ = _openbabel.delete_OBStericConformerFilter
3728
 
OBStericConformerFilter_swigregister = _openbabel.OBStericConformerFilter_swigregister
3729
 
OBStericConformerFilter_swigregister(OBStericConformerFilter)
3730
 
 
3731
 
class OBConformerScore(object):
3732
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3733
 
    def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract")
3734
 
    __repr__ = _swig_repr
3735
 
    HighScore = _openbabel.OBConformerScore_HighScore
3736
 
    LowScore = _openbabel.OBConformerScore_LowScore
3737
 
    Highest = _openbabel.OBConformerScore_Highest
3738
 
    Lowest = _openbabel.OBConformerScore_Lowest
3739
 
    Sum = _openbabel.OBConformerScore_Sum
3740
 
    Average = _openbabel.OBConformerScore_Average
3741
 
    __swig_destroy__ = _openbabel.delete_OBConformerScore
3742
 
OBConformerScore.GetPreferred = new_instancemethod(_openbabel.OBConformerScore_GetPreferred,None,OBConformerScore)
3743
 
OBConformerScore.GetConvergence = new_instancemethod(_openbabel.OBConformerScore_GetConvergence,None,OBConformerScore)
3744
 
OBConformerScore.Score = new_instancemethod(_openbabel.OBConformerScore_Score,None,OBConformerScore)
3745
 
OBConformerScore_swigregister = _openbabel.OBConformerScore_swigregister
3746
 
OBConformerScore_swigregister(OBConformerScore)
3747
 
 
3748
 
class OBRMSDConformerScore(OBConformerScore):
3749
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3750
 
    __repr__ = _swig_repr
3751
 
    def __init__(self): 
3752
 
        _openbabel.OBRMSDConformerScore_swiginit(self,_openbabel.new_OBRMSDConformerScore())
3753
 
    __swig_destroy__ = _openbabel.delete_OBRMSDConformerScore
3754
 
OBRMSDConformerScore_swigregister = _openbabel.OBRMSDConformerScore_swigregister
3755
 
OBRMSDConformerScore_swigregister(OBRMSDConformerScore)
3756
 
 
3757
 
class OBEnergyConformerScore(OBConformerScore):
3758
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3759
 
    __repr__ = _swig_repr
3760
 
    def __init__(self): 
3761
 
        _openbabel.OBEnergyConformerScore_swiginit(self,_openbabel.new_OBEnergyConformerScore())
3762
 
    __swig_destroy__ = _openbabel.delete_OBEnergyConformerScore
3763
 
OBEnergyConformerScore_swigregister = _openbabel.OBEnergyConformerScore_swigregister
3764
 
OBEnergyConformerScore_swigregister(OBEnergyConformerScore)
3765
 
 
3766
 
class OBConformerSearch(object):
3767
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3768
 
    __repr__ = _swig_repr
3769
 
    def __init__(self): 
3770
 
        _openbabel.OBConformerSearch_swiginit(self,_openbabel.new_OBConformerSearch())
3771
 
    __swig_destroy__ = _openbabel.delete_OBConformerSearch
3772
 
OBConformerSearch.Setup = new_instancemethod(_openbabel.OBConformerSearch_Setup,None,OBConformerSearch)
3773
 
OBConformerSearch.SetNumConformers = new_instancemethod(_openbabel.OBConformerSearch_SetNumConformers,None,OBConformerSearch)
3774
 
OBConformerSearch.SetNumChildren = new_instancemethod(_openbabel.OBConformerSearch_SetNumChildren,None,OBConformerSearch)
3775
 
OBConformerSearch.SetMutability = new_instancemethod(_openbabel.OBConformerSearch_SetMutability,None,OBConformerSearch)
3776
 
OBConformerSearch.SetConvergence = new_instancemethod(_openbabel.OBConformerSearch_SetConvergence,None,OBConformerSearch)
3777
 
OBConformerSearch.SetFixedBonds = new_instancemethod(_openbabel.OBConformerSearch_SetFixedBonds,None,OBConformerSearch)
3778
 
OBConformerSearch.SetFilter = new_instancemethod(_openbabel.OBConformerSearch_SetFilter,None,OBConformerSearch)
3779
 
OBConformerSearch.SetScore = new_instancemethod(_openbabel.OBConformerSearch_SetScore,None,OBConformerSearch)
3780
 
OBConformerSearch.Search = new_instancemethod(_openbabel.OBConformerSearch_Search,None,OBConformerSearch)
3781
 
OBConformerSearch.GetRotorKeys = new_instancemethod(_openbabel.OBConformerSearch_GetRotorKeys,None,OBConformerSearch)
3782
 
OBConformerSearch.GetConformers = new_instancemethod(_openbabel.OBConformerSearch_GetConformers,None,OBConformerSearch)
3783
 
OBConformerSearch_swigregister = _openbabel.OBConformerSearch_swigregister
3784
 
OBConformerSearch_swigregister(OBConformerSearch)
3785
 
 
3786
 
class OBAlign(object):
3787
 
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3788
 
    __repr__ = _swig_repr
3789
 
    def __init__(self, *args): 
3790
 
        _openbabel.OBAlign_swiginit(self,_openbabel.new_OBAlign(*args))
3791
 
    __swig_destroy__ = _openbabel.delete_OBAlign
3792
 
OBAlign.SetRef = new_instancemethod(_openbabel.OBAlign_SetRef,None,OBAlign)
3793
 
OBAlign.SetTarget = new_instancemethod(_openbabel.OBAlign_SetTarget,None,OBAlign)
3794
 
OBAlign.SetRefMol = new_instancemethod(_openbabel.OBAlign_SetRefMol,None,OBAlign)
3795
 
OBAlign.SetTargetMol = new_instancemethod(_openbabel.OBAlign_SetTargetMol,None,OBAlign)
3796
 
OBAlign.Align = new_instancemethod(_openbabel.OBAlign_Align,None,OBAlign)
3797
 
OBAlign.GetRMSD = new_instancemethod(_openbabel.OBAlign_GetRMSD,None,OBAlign)
3798
 
OBAlign.GetRotMatrix = new_instancemethod(_openbabel.OBAlign_GetRotMatrix,None,OBAlign)
3799
 
OBAlign.GetAlignment = new_instancemethod(_openbabel.OBAlign_GetAlignment,None,OBAlign)
3800
 
OBAlign.UpdateCoords = new_instancemethod(_openbabel.OBAlign_UpdateCoords,None,OBAlign)
3801
 
OBAlign_swigregister = _openbabel.OBAlign_swigregister
3802
 
OBAlign_swigregister(OBAlign)
3803
 
 
3804
3761
class _OBMolAtomIter(object):
3805
3762
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
3806
3763
    __repr__ = _swig_repr
5156
5113
    raise Exception("Use OBMol.CloneData instead. OBMol.SetData is only for use from C++.")
5157
5114
OBMol.SetData = exception
5158
5115
 
 
5116
class OBTetraNonPlanarStereo(OBStereoBase):
 
5117
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5118
    def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract")
 
5119
    __repr__ = _swig_repr
 
5120
    __swig_destroy__ = _openbabel.delete_OBTetraNonPlanarStereo
 
5121
OBTetraNonPlanarStereo_swigregister = _openbabel.OBTetraNonPlanarStereo_swigregister
 
5122
OBTetraNonPlanarStereo_swigregister(OBTetraNonPlanarStereo)
 
5123
 
 
5124
class OBTetraPlanarStereo(OBStereoBase):
 
5125
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5126
    def __init__(self, *args, **kwargs): raise AttributeError("No constructor defined - class is abstract")
 
5127
    __repr__ = _swig_repr
 
5128
    __swig_destroy__ = _openbabel.delete_OBTetraPlanarStereo
 
5129
OBTetraPlanarStereo_swigregister = _openbabel.OBTetraPlanarStereo_swigregister
 
5130
OBTetraPlanarStereo_swigregister(OBTetraPlanarStereo)
 
5131
 
 
5132
class OBTetrahedralStereo(OBTetraNonPlanarStereo):
 
5133
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5134
    __repr__ = _swig_repr
 
5135
    def __init__(self, *args): 
 
5136
        _openbabel.OBTetrahedralStereo_swiginit(self,_openbabel.new_OBTetrahedralStereo(*args))
 
5137
    __swig_destroy__ = _openbabel.delete_OBTetrahedralStereo
 
5138
OBTetrahedralStereo.IsValid = new_instancemethod(_openbabel.OBTetrahedralStereo_IsValid,None,OBTetrahedralStereo)
 
5139
OBTetrahedralStereo.__eq__ = new_instancemethod(_openbabel.OBTetrahedralStereo___eq__,None,OBTetrahedralStereo)
 
5140
OBTetrahedralStereo.__ne__ = new_instancemethod(_openbabel.OBTetrahedralStereo___ne__,None,OBTetrahedralStereo)
 
5141
OBTetrahedralStereo.SetConfig = new_instancemethod(_openbabel.OBTetrahedralStereo_SetConfig,None,OBTetrahedralStereo)
 
5142
OBTetrahedralStereo.GetConfig = new_instancemethod(_openbabel.OBTetrahedralStereo_GetConfig,None,OBTetrahedralStereo)
 
5143
OBTetrahedralStereo_swigregister = _openbabel.OBTetrahedralStereo_swigregister
 
5144
OBTetrahedralStereo_swigregister(OBTetrahedralStereo)
 
5145
 
 
5146
class OBCisTransStereo(OBTetraPlanarStereo):
 
5147
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5148
    __repr__ = _swig_repr
 
5149
    def __init__(self, *args): 
 
5150
        _openbabel.OBCisTransStereo_swiginit(self,_openbabel.new_OBCisTransStereo(*args))
 
5151
    __swig_destroy__ = _openbabel.delete_OBCisTransStereo
 
5152
OBCisTransStereo.IsValid = new_instancemethod(_openbabel.OBCisTransStereo_IsValid,None,OBCisTransStereo)
 
5153
OBCisTransStereo.__eq__ = new_instancemethod(_openbabel.OBCisTransStereo___eq__,None,OBCisTransStereo)
 
5154
OBCisTransStereo.__ne__ = new_instancemethod(_openbabel.OBCisTransStereo___ne__,None,OBCisTransStereo)
 
5155
OBCisTransStereo.IsOnSameAtom = new_instancemethod(_openbabel.OBCisTransStereo_IsOnSameAtom,None,OBCisTransStereo)
 
5156
OBCisTransStereo.IsTrans = new_instancemethod(_openbabel.OBCisTransStereo_IsTrans,None,OBCisTransStereo)
 
5157
OBCisTransStereo.IsCis = new_instancemethod(_openbabel.OBCisTransStereo_IsCis,None,OBCisTransStereo)
 
5158
OBCisTransStereo.GetTransRef = new_instancemethod(_openbabel.OBCisTransStereo_GetTransRef,None,OBCisTransStereo)
 
5159
OBCisTransStereo.GetCisRef = new_instancemethod(_openbabel.OBCisTransStereo_GetCisRef,None,OBCisTransStereo)
 
5160
OBCisTransStereo.SetConfig = new_instancemethod(_openbabel.OBCisTransStereo_SetConfig,None,OBCisTransStereo)
 
5161
OBCisTransStereo.GetConfig = new_instancemethod(_openbabel.OBCisTransStereo_GetConfig,None,OBCisTransStereo)
 
5162
OBCisTransStereo_swigregister = _openbabel.OBCisTransStereo_swigregister
 
5163
OBCisTransStereo_swigregister(OBCisTransStereo)
 
5164
 
 
5165
class OBSquarePlanarStereo(OBTetraPlanarStereo):
 
5166
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5167
    __repr__ = _swig_repr
 
5168
    def __init__(self, *args): 
 
5169
        _openbabel.OBSquarePlanarStereo_swiginit(self,_openbabel.new_OBSquarePlanarStereo(*args))
 
5170
    __swig_destroy__ = _openbabel.delete_OBSquarePlanarStereo
 
5171
OBSquarePlanarStereo.IsValid = new_instancemethod(_openbabel.OBSquarePlanarStereo_IsValid,None,OBSquarePlanarStereo)
 
5172
OBSquarePlanarStereo.__eq__ = new_instancemethod(_openbabel.OBSquarePlanarStereo___eq__,None,OBSquarePlanarStereo)
 
5173
OBSquarePlanarStereo.__ne__ = new_instancemethod(_openbabel.OBSquarePlanarStereo___ne__,None,OBSquarePlanarStereo)
 
5174
OBSquarePlanarStereo.IsTrans = new_instancemethod(_openbabel.OBSquarePlanarStereo_IsTrans,None,OBSquarePlanarStereo)
 
5175
OBSquarePlanarStereo.IsCis = new_instancemethod(_openbabel.OBSquarePlanarStereo_IsCis,None,OBSquarePlanarStereo)
 
5176
OBSquarePlanarStereo.GetTransRef = new_instancemethod(_openbabel.OBSquarePlanarStereo_GetTransRef,None,OBSquarePlanarStereo)
 
5177
OBSquarePlanarStereo.GetCisRefs = new_instancemethod(_openbabel.OBSquarePlanarStereo_GetCisRefs,None,OBSquarePlanarStereo)
 
5178
OBSquarePlanarStereo.SetConfig = new_instancemethod(_openbabel.OBSquarePlanarStereo_SetConfig,None,OBSquarePlanarStereo)
 
5179
OBSquarePlanarStereo.GetConfig = new_instancemethod(_openbabel.OBSquarePlanarStereo_GetConfig,None,OBSquarePlanarStereo)
 
5180
OBSquarePlanarStereo_swigregister = _openbabel.OBSquarePlanarStereo_swigregister
 
5181
OBSquarePlanarStereo_swigregister(OBSquarePlanarStereo)
 
5182
 
 
5183
class OBTetrahedralConfig(object):
 
5184
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5185
    __repr__ = _swig_repr
 
5186
    center = _swig_property(_openbabel.OBTetrahedralConfig_center_get, _openbabel.OBTetrahedralConfig_center_set)
 
5187
    from_or_towards = _swig_property(_openbabel.OBTetrahedralConfig_from_or_towards_get, _openbabel.OBTetrahedralConfig_from_or_towards_set)
 
5188
    refs = _swig_property(_openbabel.OBTetrahedralConfig_refs_get, _openbabel.OBTetrahedralConfig_refs_set)
 
5189
    winding = _swig_property(_openbabel.OBTetrahedralConfig_winding_get, _openbabel.OBTetrahedralConfig_winding_set)
 
5190
    view = _swig_property(_openbabel.OBTetrahedralConfig_view_get, _openbabel.OBTetrahedralConfig_view_set)
 
5191
    specified = _swig_property(_openbabel.OBTetrahedralConfig_specified_get, _openbabel.OBTetrahedralConfig_specified_set)
 
5192
    def __init__(self): 
 
5193
        _openbabel.OBTetrahedralConfig_swiginit(self,_openbabel.new_OBTetrahedralConfig())
 
5194
    __swig_destroy__ = _openbabel.delete_OBTetrahedralConfig
 
5195
OBTetrahedralConfig.__eq__ = new_instancemethod(_openbabel.OBTetrahedralConfig___eq__,None,OBTetrahedralConfig)
 
5196
OBTetrahedralConfig.__ne__ = new_instancemethod(_openbabel.OBTetrahedralConfig___ne__,None,OBTetrahedralConfig)
 
5197
OBTetrahedralConfig_swigregister = _openbabel.OBTetrahedralConfig_swigregister
 
5198
OBTetrahedralConfig_swigregister(OBTetrahedralConfig)
 
5199
 
 
5200
class OBCisTransConfig(object):
 
5201
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5202
    __repr__ = _swig_repr
 
5203
    begin = _swig_property(_openbabel.OBCisTransConfig_begin_get, _openbabel.OBCisTransConfig_begin_set)
 
5204
    end = _swig_property(_openbabel.OBCisTransConfig_end_get, _openbabel.OBCisTransConfig_end_set)
 
5205
    refs = _swig_property(_openbabel.OBCisTransConfig_refs_get, _openbabel.OBCisTransConfig_refs_set)
 
5206
    shape = _swig_property(_openbabel.OBCisTransConfig_shape_get, _openbabel.OBCisTransConfig_shape_set)
 
5207
    specified = _swig_property(_openbabel.OBCisTransConfig_specified_get, _openbabel.OBCisTransConfig_specified_set)
 
5208
    def __init__(self): 
 
5209
        _openbabel.OBCisTransConfig_swiginit(self,_openbabel.new_OBCisTransConfig())
 
5210
    __swig_destroy__ = _openbabel.delete_OBCisTransConfig
 
5211
OBCisTransConfig.__eq__ = new_instancemethod(_openbabel.OBCisTransConfig___eq__,None,OBCisTransConfig)
 
5212
OBCisTransConfig.__ne__ = new_instancemethod(_openbabel.OBCisTransConfig___ne__,None,OBCisTransConfig)
 
5213
OBCisTransConfig_swigregister = _openbabel.OBCisTransConfig_swigregister
 
5214
OBCisTransConfig_swigregister(OBCisTransConfig)
 
5215
 
 
5216
class OBSquarePlanarConfig(object):
 
5217
    thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
 
5218
    __repr__ = _swig_repr
 
5219
    center = _swig_property(_openbabel.OBSquarePlanarConfig_center_get, _openbabel.OBSquarePlanarConfig_center_set)
 
5220
    refs = _swig_property(_openbabel.OBSquarePlanarConfig_refs_get, _openbabel.OBSquarePlanarConfig_refs_set)
 
5221
    shape = _swig_property(_openbabel.OBSquarePlanarConfig_shape_get, _openbabel.OBSquarePlanarConfig_shape_set)
 
5222
    specified = _swig_property(_openbabel.OBSquarePlanarConfig_specified_get, _openbabel.OBSquarePlanarConfig_specified_set)
 
5223
    def __init__(self): 
 
5224
        _openbabel.OBSquarePlanarConfig_swiginit(self,_openbabel.new_OBSquarePlanarConfig())
 
5225
    __swig_destroy__ = _openbabel.delete_OBSquarePlanarConfig
 
5226
OBSquarePlanarConfig.__eq__ = new_instancemethod(_openbabel.OBSquarePlanarConfig___eq__,None,OBSquarePlanarConfig)
 
5227
OBSquarePlanarConfig.__ne__ = new_instancemethod(_openbabel.OBSquarePlanarConfig___ne__,None,OBSquarePlanarConfig)
 
5228
OBSquarePlanarConfig_swigregister = _openbabel.OBSquarePlanarConfig_swigregister
 
5229
OBSquarePlanarConfig_swigregister(OBSquarePlanarConfig)
 
5230
 
5159
5231
 
5160
5232