Python testbabel.run_exec函数代码示例

    def testSingleHit(self):
        """PR#2955101 - Difficulty reading from a fastsearch index"""

        smiles = """C12(C(N(C(=O)C)c3c2cccc3)=O)Nc2c(ccc(c2N1)OCCCC)OCCCC
n1c([nH]c(cc1c1ccccc1)=O)c1ccc(cc1)Br
n1c(nc2c(c1N(C)C)cccc2)c1c(O)cccc1
C1(/[CH]2[CH]3\C(=C4/CC(C)(C)NC(C4)(C)C)C=C[CH]3[CH]1C=C2)=C1/CC(C)(C)NC(C1)(C)C
n1c(c2ccc(C(=O)O)cc2)ccc(c1)CCCCC
N1(C(CN(CC1=O)C(=O)C1CCCCC1)=O)CCc1ccccc1
S(N1[CH](c2ccccc2C=C1)C#N)(c1ccc(cc1)C)(=O)=O
c12c(c(OC)c3c(c1OC)occ3)ccc(o2)=O
c12c(O[CH](C1=O)C(C)C)cc1c(c2)ccc(=O)o1
c12[C]3([[email protected]]4([[email protected]@](CCc1c1ccccc1[nH]2)C[[email protected]](C=C4CC)C3))C(=O)OC"""
        
        outputfile = open("ten.smi", "w")
        outputfile.write(smiles)
        outputfile.close()
        
        output, error = run_exec("babel ten.smi ten.fs")
        self.canFindFile("ten.fs")
        self.assertConverted(error, 10)
        
        query = "Nc2nc(c1ccccc1)nc3ccccc23"
        output, error = run_exec("babel ten.fs -ifs -s %s -osmi" % query)
        self.assertConverted(error, 1)

    def testSMILESto3DMDL(self):
        """Test interconversion between SMILES and 3D MDL"""
        data = [
([0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 3]), # 'ClC=CF'
([0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0]), # 'Cl/C=C/F'
([0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0]), # 'Cl/C=C\\F'
# The bond parities are irrelevant/meaningless for the next two
([0, 0, 0, 0, 1], []), # 'Cl[[email protected]@](Br)(F)I'
([0, 0, 0, 0, 2], []), # 'Cl[[email protected]](Br)(F)I'
([0, 0, 0, 0, 3], [0, 0, 0, 4]), # 'ClC(Br)(F)I'
([0, 0, 0, 1], []), # 'O=[[email protected]@](Cl)I),
([0, 0, 0, 2], []), # 'O=[[email protected]](Cl)I),
([0, 0, 0, 3], []), # 'O=S(Cl)I),
([0]*9, [0]*8 + [3]), #  "IC=C1NC1"
([0]*9, [0]*9), # r"I/C=C\1/NC1"
([0]*9, [0]*9), # r"I/C=C/1\NC1"
]
        for i, (atompar, bondstereo) in enumerate(data):
            smiles, can = self.data[i][0:2]
            output, error = run_exec(smiles, "babel -ismi -osdf --gen3d")
            atoms, bonds = self.parseMDL(output)
            parities = [atom['parity'] for atom in atoms]
            parities.sort()
            stereos = [bond['stereo'] for bond in bonds]
            stereos.sort()
            self.assertEqual(atompar, parities)
            if bondstereo:
                self.assertEqual(bondstereo, stereos)
            output, error = run_exec(output, "babel -isdf -ocan")
            self.assertEqual(output.rstrip(), can)

 def testRSMItoRINCHI(self):
     data = [
             ("C>N>O", "RInChI=1.00.1S/CH4/h1H4<>H2O/h1H2<>H3N/h1H3/d+"),
             ("O>N>C", "RInChI=1.00.1S/CH4/h1H4<>H2O/h1H2<>H3N/h1H3/d-"),
             ("O>>C", "RInChI=1.00.1S/CH4/h1H4<>H2O/h1H2/d-"),
             # The following is assumed to be d+ by analogy with
             # the empty reaction which is d+
             ("O>>O", "RInChI=1.00.1S/H2O/h1H2<>H2O/h1H2/d+"),
             # Example: esterification of acetic acid
             ("OCC.CC(=O)O>S(=O)(=O)(O)O>CC(=O)OCC.O", "RInChI=1.00.1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)!C2H6O/c1-2-3/h3H,2H2,1H3<>C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3!H2O/h1H2<>H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/d+"),
             # Example: alkaline ring opening
             ("CC[[email protected]]1(C)O[[email protected]]1C.[OH-]>>CC[[email protected]](C)(O)[[email protected]@H](C)O", "RInChI=1.00.1S/C6H12O/c1-4-6(3)5(2)7-6/h5H,4H2,1-3H3/t5-,6-/m0/s1!H2O/h1H2/p-1<>C6H14O2/c1-4-6(3,8)5(2)7/h5,7-8H,4H2,1-3H3/t5-,6+/m1/s1/d+"),
             # Partial reactions
             (">>C1CC=C(O)CC1", "RInChI=1.00.1S/<>C6H10O/c7-6-4-2-1-3-5-6/h4,7H,1-3,5H2/d+"),
             ("C1CC=C(O)CC1>>", "RInChI=1.00.1S/<>C6H10O/c7-6-4-2-1-3-5-6/h4,7H,1-3,5H2/d-"),
             # The empty reaction
             (">>", "RInChI=1.00.1S//d+"),
             # Test 'no-structure'
             ("c1ccccc1C=C>>*", "RInChI=1.00.1S/<>C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/d-/u1-0-0"),
             ("*>>C1CC=C(O)CC1", "RInChI=1.00.1S/<>C6H10O/c7-6-4-2-1-3-5-6/h4,7H,1-3,5H2/d+/u1-0-0"),
             ("O>*>C", "RInChI=1.00.1S/CH4/h1H4<>H2O/h1H2/d-/u0-0-1"),
             ("*.O>>C", "RInChI=1.00.1S/CH4/h1H4<>H2O/h1H2/d-/u0-1-0"),
             # Empty except for 'no-structures' (assumed)
             ("*>*>*", "RInChI=1.00.1S//d+/u1-1-1"),
             ]
     for eqm in [False, True]:
         for rsmi, rinchi in data:
             if eqm:
                 output, error = run_exec('obabel -:%s -ismi -orinchi -xe' % rsmi)
                 ans = rinchi.replace("/d-", "/d=").replace("/d+", "/d=")
                 self.assertEqual(output.rstrip(), ans)
             else:
                 output, error = run_exec('obabel -:%s -ismi -orinchi' % rsmi)
                 self.assertEqual(output.rstrip(), rinchi)

    def testSMIthruXML(self):
        """Verify that roundtripping through CML preserves stereo"""
        output, error = run_exec("\n".join(self.smiles), "babel -ismi -ocml tmp.cml")
        output, error = run_exec(output.rstrip(), "babel -icml tmp.cml -ocan")
        output = "\n".join([x.rstrip() for x in output.split("\n")])
        self.assertEqual(output.rstrip(), "\n".join([self.cansmi] * len(self.smiles)))
	os.remove("tmp.cml")

 def testInChIToSMILES_Bug(self):
     """PR#2101034- InChI <-> SMILES conv misrepresents stereo"""
     test_inchi = 'InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h2-9H,1H2/b7-3+'
     output, error = run_exec(test_inchi, "babel -iinchi -osmi")
     self.assertEqual(output.rstrip(), "C=C/C=C/c1ccccc1")
     
     test_smiles = "C=C\C=C/c1ccccc1"
     output, error = run_exec(test_smiles, "babel -ismi -oinchi")
     self.assertEqual(output.rstrip(), "InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h2-9H,1H2/b7-3-")

 def testSMILEStoInChI(self):
     # Tests interconversions between the SMILES on the left versus
     # the InChI on the right.
     # The canonical smiles (in the middle) were derived from the SMILES.
     for smiles, can, inchi in self.data:
         output, error = run_exec(smiles, "babel -ismi -oinchi")
         self.assertEqual(output.rstrip(), inchi)
         output, error = run_exec(inchi, "babel -iinchi -ocan")
         self.assertEqual(output.rstrip(), can)

    def test2DMDLto0D(self):
        """Test conversion for 2D MDL to CAN and InChI"""
        # The following file was created using RDKit starting from
        # the SMILES strings in data[x][0] below.
        filename = self.getTestFile("testsym_2Dtests.sdf")
        
        output, error = run_exec("babel -isdf %s -ocan" % filename)
        for i, smiles in enumerate(output.rstrip().split("\n")):
            self.assertEqual(smiles.rstrip(), self.data[i][1])

        output, error = run_exec("babel -isdf %s -oinchi" % filename)
        for i, inchi in enumerate(output.rstrip().split("\n")):
            self.assertEqual(inchi.rstrip(), self.data[i][2])

 def testChiralToLonePair(self):
     """PR#3058701 - Handle stereochemistry at lone pair on S"""
     # Note to self: Need to ensure that roundtripping through the various
     # 2D and 3D formats works. In the meanwhile, this test at least ensures
     # that SMILES reading and writing works fine.
     can = '[[email protected]@](=O)(Cl)C'
     smiles = [can, '[[email protected]](Cl)(=O)C', 'O=[[email protected]](Cl)C']
     for smile in smiles:
         output, error = run_exec(smile, "babel -ismi -ocan")
         self.assertEqual(output.rstrip(), can)
     # Check that regular chiral S still work fine
     smi = "[[email protected]](=O)(=N)(C)O"
     output, error = run_exec(smi, "babel -ismi -osmi")
     self.assertEqual(output.rstrip(), smi)

    def test2DMDLto2DMDL(self):
        """Make sure that stereo is preserved when writing wedge bonds"""
        filenames = [self.getTestFile(x) for x in
                     ["testsym_2Dtests_more.sdf",
                      "testsym_2Dtests_threeligands.sdf"]]
        # The test files have the correct canonical SMILES string
        # stored in the data field "smiles"

        output, error = run_exec("obabel -isdf %s %s -osdf --append smiles" %
                                 (filenames[0], filenames[1]))
        finaloutput, error = run_exec(output, "obabel -isdf -ocan")
        for line in finaloutput.rstrip().split("\n"):
            result, correct_answer = line.split()
            self.assertEqual(result, correct_answer) 

 def testRInChIOfficialExamples(self):
     """These test RXN to RInChI using the examples in the RInChI distrib"""
     for rxnfile in glob.glob(os.path.join(here, "rinchi", "*.rxn")):
         dirname, fname = os.path.split(rxnfile)
         output, error = run_exec('obabel %s -orinchi' % rxnfile)
         ans = open(os.path.join(dirname, fname.split(".")[0]+".txt")).readlines()[0]
         self.assertEqual(output.rstrip(), ans.rstrip())

def fastcheckmatch(query, molecules):
    """May fail where Open Babel does not output the input query, e.g.
    [[email protected]@]([H])(Br)(Cl)I is output as [[email protected]@H](Br)(Cl)I"""
    output, error = run_exec("\n".join(molecules), "obabel -ismi -s%s -osmi" % query)
    converted = [x.rstrip() for x in output.split("\n")]
    results = [smi in converted for smi in molecules]
    return results

    def testSMILEStoInChI(self):
        # Tests interconversions between the SMILES on the left versus
        # the InChI on the right.
        # The canonical smiles (in the middle) were derived from the SMILES.
        data = [
('ClC=CF', 'FC=CCl',       'InChI=1S/C2H2ClF/c3-1-2-4/h1-2H'),
('Cl/C=C/F', 'F/C=C/Cl',   'InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1+'),
('Cl/C=C\\F', 'F/C=C\\Cl', 'InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1-'),
('Cl[[email protected]@](Br)(F)I', 'F[[email protected]@](Cl)(Br)I', 'InChI=1S/CBrClFI/c2-1(3,4)5/t1-/m0/s1'),
('Cl[[email protected]](Br)(F)I', 'F[[email protected]](Cl)(Br)I',   'InChI=1S/CBrClFI/c2-1(3,4)5/t1-/m1/s1'),
('ClC(Br)(F)I', 'FC(Cl)(Br)I',         'InChI=1S/CBrClFI/c2-1(3,4)5')]
        for smiles, can, inchi in data:
            output, error = run_exec(smiles, "babel -ismi -oinchi")
            self.assertEqual(output.rstrip(), inchi)
            output, error = run_exec(inchi, "babel -iinchi -ocan")
            self.assertEqual(output.rstrip(), can)

    def testSMItoCAN(self):
        """PR#1842055- bad isotope canonicalization"""
        self.canFindExecutable("babel")

        # A series of isotopamers, and their canonical forms
        self.smiles = [
            'c1ccccc1',
            'c1[14cH]cccc1',
            'c1[14cH][14cH]ccc1',
            'c1[14cH][14cH][14cH]cc1',
            'c1[14cH][14cH][14cH][14cH]c1',
            'c1[14cH][14cH][14cH][14cH][14cH]1',
            '[14cH]1[14cH][14cH][14cH][14cH][14cH]1',
            ]
        self.cansmis = [
            'c1ccccc1',
            '[14cH]1ccccc1',
            '[14cH]1[14cH]cccc1',
            '[14cH]1[14cH]ccc[14cH]1',
            '[14cH]1[14cH][14cH]cc[14cH]1',
            '[14cH]1[14cH][14cH]c[14cH][14cH]1',
            '[14cH]1[14cH][14cH][14cH][14cH][14cH]1',
            '[14cH]1[14cH][14cH][14cH][14cH][14cH]1',
            ]
        for i in range(0, len(self.smiles)):
            output, error = run_exec(self.smiles[i], "babel -ismi -ocan")
            self.assertEqual(output.rstrip(), self.cansmis[i])

    def testSMItoSMI(self):
        """
        PR#2705497 aromatic - kekule conversion issue
        PR#1445453 SMILES aromaticity fails on 4-valent N+ atoms
        PR#1814248 Aromaticity munged by SMILES input
        PR#1761638 Error in Aromaticity / Kekulize
        PR#2948661 Trunk fails aromaticity
        """
        self.canFindExecutable("babel")

        # A series of aromatic strings, which should convert to themselves
        self.smiles = [
            'c12-c3c(cc(N)cc3)Cc1cccc2',
            'c1(=O)n(c2c(c(=O)o1)cccc2)CC(=O)OCC',
            'c1n[nH]c(=S)[nH]1',
            'O=c1[nH]ccc2nc3oc4ccccc4c(=O)c3cc12',
            'c1nc2sccn2c1',
            'c1[nH+]cnc2[nH]cnc12',
            'c1onc(c2ccccc2Cl)c1',
            'c1ccc2[nH]c3ccc4cc[nH+]cc4c3c2c1',
            '[nH]1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12',
            'c1c(C)c2C=c3[n-]c(=Cc4[nH]c(C=c5[n-]c(=Cc1[nH]2)c(C)c5C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3',
            'C1=C2CCC(=Cc3ccc([nH]3)C=c3ccc(=Cc4ccc1[nH]4)[nH]3)N2',
            'c1(NC(=O)C2CC2)nc2-c3c(cccc3)CCc2cn1',
            'O=C1N(CCCC)C(=O)NC2C1C1N(N2)CCN1',
            'Cn1cccnc1=O',
            'O=c1n(C)c(=O)nc2-c1c1n([nH]2)cc[nH]1',
            'Cn1ccn2c1nc1c2c(=O)n(C)c(=O)n1C'
            ]
        for i in range(0, len(self.smiles)):
            output, error = run_exec(self.smiles[i], "babel -ismi -osmi")
            self.assertEqual(output.rstrip(), self.smiles[i])

    def testSMILESto0DMDL(self):
        """Test interconversion between SMILES and 0D MDL"""
        data = [
([0, 0, 0, 0, 1], [0, 0, 0, 0]), # 'Cl[[email protected]@](Br)(F)I'
([0, 0, 0, 0, 2], [0, 0, 0, 0]), # 'Cl[[email protected]](Br)(F)I'
([0, 0, 0, 0, 3], [0, 0, 0, 0])  # 'ClC(Br)(F)I'
]
        for i, (atompar, bondstereo) in enumerate(data):
            smiles, can = self.data[i + 3][0:2]
            output, error = run_exec(smiles, "babel -ismi -osdf")
            atoms, bonds = self.parseMDL(output)
            parities = [atom['parity'] for atom in atoms]
            parities.sort()
            stereos = [bond['stereo'] for bond in bonds]
            stereos.sort()
            self.assertEqual(atompar, parities)
            self.assertEqual(bondstereo, stereos)
            output, error = run_exec(output, "babel -isdf -as -ocan")
            self.assertEqual(output.rstrip(), can)