Package rdkit :: Package Chem :: Package MolKey :: Module InchiInfo
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Module InchiInfo

source code

Classes [hide private]
  InchiInfo
  TestInchiInfo
Functions [hide private]
 
_is_achiral_by_symmetry(INCHI) source code
Variables [hide private]
  console = logging.StreamHandler()
  UPD_APP = logging.getLogger('inchiinfo.application')
  version_re = re.compile('(.*?)/(.*)')
  reconnected_re = re.compile('(.*?)/r(.*)')
  fixed_h_re = re.compile('(.*?)/f(.*)')
  isotope_re = re.compile('(.*?)/i(.*)')
  stereo_re = re.compile('.*\/t(.*?)\/.*')
  stereo_all_re = re.compile('.*\/t([^\/]+)')
  undef_stereo_re = re.compile('(\d+)\?')
  all_stereo_re = re.compile('(\d+)[?+-]')
  defined_stereo_re = re.compile('(\d+)[+-]')
  h_layer_re = re.compile('.*\/h(.*)\/?')
  mobile_h_group_re = re.compile('(\(H.+?\))')
  mobile_h_atoms_re = re.compile(',(\d+)')
  GUANINE = 'InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H0,...
  UREA1 = 'InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2,4H,3H2/b2-1?'
  UREA2 = 'InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2'
  TRITIATED_UREA = 'InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i/hT3'
  DEUTERATED_UREA = 'InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i/hD2'
  ACETIC_ACID = 'InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)'
  ACETATE = 'InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1'
  mobile1 = 'InChI=1S/C5H5N3O2/c6-4(9)3-1-7-2-8-5(3)10/h1-2H,(H2...
  mobile2 = 'InChI=1S/C7H10N4O/c1-4-2-5(3-6(8)12)11-7(9)10-4/h2H...
  sugar1 = 'InChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(...
  sugar2 = 'InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(1...
  sp3_unk = 'InChI=1S/C12H21NO4/c1-8(2)10(12(15)16-3)13-11(14)9-...

Imports: logging, re, unittest, Chem, inchi


Variables Details [hide private]

GUANINE

Value:
'InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H0,(H4,6,7,8,9,10,11)\
'

mobile1

Value:
'InChI=1S/C5H5N3O2/c6-4(9)3-1-7-2-8-5(3)10/h1-2H,(H2,6,9)(H,7,8,10)'

mobile2

Value:
'InChI=1S/C7H10N4O/c1-4-2-5(3-6(8)12)11-7(9)10-4/h2H,3H2,1H3,(H2,8,12)\
(H2,9,10,11)'

sugar1

Value:
'InChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6\
)23-10(5)18/h6,11-14H,1-5H3/t6-,11-,12+,13+,14?/m0/s1'

sugar2

Value:
'InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-\
9/h6-10,13H,5H2,1-4H3/t6-,7-,8-,9-,10-/m1/s1'

sp3_unk

Value:
'InChI=1S/C12H21NO4/c1-8(2)10(12(15)16-3)13-11(14)9-5-4-6-17-7-9/h8-10\
H,4-7H2,1-3H3,(H,13,14)/t9?,10-/m0/s1'