| /dports/science/rdkit/rdkit-Release_2021_03_5/External/INCHI-API/ |
| H A D | test.cpp | 85 std::string inchi = MolToInchi(*mol, tmp); in testMultiThread() local
130 std::string inchi = MolToInchi(*m, tmp); in testGithubIssue3() local
163 std::string inchi = MolToInchi(*m, tmp); in testGithubIssue8() local
193 std::string inchi = in testGithubIssue40() local
213 std::string inchi = in testGithubIssue67() local
232 std::string inchi = in testGithubIssue68() local
245 std::string inchi = in testGithubIssue68() local
501 std::string inchi = "InChI=1S/HO/h1H"; in testGithubIssue562() local
544 std::string inchi = in testGithubIssue1572() local
785 std::string inchi = in testGithub3645() local
[all …]
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| H A D | inchi.cpp | 1259 RWMol* InchiToMol(const std::string& inchi, ExtraInchiReturnValues& rv, in InchiToMol()
2078 std::string inchi; in fixOptionSymbol() local
2121 std::string inchi; in fixOptionSymbol() local
2157 std::string InchiToInchiKey(const std::string& inchi) { in fixOptionSymbol()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/External/INCHI-API/Wrap/ |
| H A D | pyInchi.cpp | 43 std::string inchi = RDKit::MolToInchi(mol, rv, _options); in MolToInchi() local
55 std::string inchi = RDKit::MolBlockToInchi(molblock, rv, _options); in MolBlockToInchi() local
59 boost::python::tuple InchiToMol(const std::string &inchi, bool sanitize, in InchiToMol()
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| /dports/science/cdk/cdk-cdk-2.3/storage/inchi/src/main/java/org/openscience/cdk/inchi/ |
| H A D | InChIGeneratorFactory.java | 183 …public InChIToStructure getInChIToStructure(String inchi, IChemObjectBuilder builder) throws CDKEx… in getInChIToStructure()
196 …public InChIToStructure getInChIToStructure(String inchi, IChemObjectBuilder builder, String optio… in getInChIToStructure()
210 …public InChIToStructure getInChIToStructure(String inchi, IChemObjectBuilder builder, List<String>… in getInChIToStructure()
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| H A D | InChIToStructure.java | 107 protected InChIToStructure(String inchi, IChemObjectBuilder builder) throws CDKException { in InChIToStructure()
122 …protected InChIToStructure(String inchi, IChemObjectBuilder builder, String options) throws CDKExc… in InChIToStructure()
137 …protected InChIToStructure(String inchi, IChemObjectBuilder builder, List<String> options) throws … in InChIToStructure()
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| /dports/science/opsin/dan2097-opsin-9b25f7546b67/opsin-inchi/src/main/java/uk/ac/cam/ch/wwmm/opsin/ |
| H A D | InchiPruner.java | 16 public static String mainAndChargeLayers(String inchi){ in mainAndChargeLayers()
47 public static String mainChargeAndStereochemistryLayers(String inchi){ in mainChargeAndStereochemistryLayers()
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| H A D | NameToInchi.java | 115 String inchi = null; in convertResultToInChI() local
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| /dports/science/molsketch/Molsketch-0.7.2/molsketch/ |
| H A D | wikiquerywidget.cpp | 80 QString inchi; member in InChIItem
84 …InChIItem(QString name, QString inchi, OBabelIfaceLoader* obloader) : inchi(inchi), name(name), ob… in InChIItem()
115 QString inchi = result.toMap()["inchi"].toMap()["value"].toString(); in processMoleculeQuery() local
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| /dports/science/cdk/cdk-cdk-2.3/tool/tautomer/src/main/java/org/openscience/cdk/tautomers/ |
| H A D | InChITautomerGenerator.java | 111 String inchi = gen.getInchi(); in getTautomers() local
135 …public List<IAtomContainer> getTautomers(IAtomContainer mol, String inchi) throws CDKException, Cl… in getTautomers()
150 …private List<IAtomContainer> getTautomers(IAtomContainer mol, String inchi, long[] amap) throws CD… in getTautomers()
204 String inchi = inputInchi; in getElementsByPosition() local
258 String inchi = inputInchi; in connectAtoms() local
366 String inchi = inputInchi; in parseMobileHydrogens() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/External/INCHI-API/python/ |
| H A D | inchi.py | 53 def MolFromInchi(inchi, sanitize=True, removeHs=True, logLevel=None, treatWarningAsError=False): argument
213 def InchiToInchiKey(inchi): argument
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| /dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/MolKey/ |
| H A D | MolKey.py | 270 def _make_racemate_inchi(inchi): argument
281 def _get_identification_string(err, ctab, inchi, stereo_category=None, extra_stereo=None): argument
326 def _identify(err, ctab, inchi, stereo_category, extra_structure_desc=None): argument
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| H A D | UnitTestMolKey.py | 106 def doTest(self, inchi, numSp3=0, numUndefSp3=0, numMobileHGroups=0, layer='non-isotopic'): argument
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | rinchiformat.cpp | 91 static std::string TrimInChI(const char *inchi) in TrimInChI()
159 string inchi = ss.str(); in WriteMolecule() local
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| H A D | inchiformat.cpp | 69 string inchi; in ReadMolecule() local
263 string inchi; in SkipObjects() local
782 bool InChIFormat::EditInchi(std::string& inchi, std::string& spec) in EditInchi()
829 void InChIFormat::RemoveLayer (std::string& inchi, const std::string& str, bool all) in RemoveLayer()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ |
| H A D | InchiTests.java | 43 String inchi=RDKFuncs.MolToInchi(m1,evs); in testInchi() local
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/inchi/ |
| H A D | InChIJNI.java | 62 String inchi = options.substring(10); in getInchi() local
66 String inchi = null; in getInchi() local
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| /dports/multimedia/kvazaar/kvazaar-2.1.0/src/strategies/avx2/ |
| H A D | reg_sad_pow2_widths-avx2.h | 82 __m128i inchi = _mm256_extracti128_si256(avx_inc, 1); in reg_sad_w32() local
137 __m128i inchi = _mm256_extracti128_si256(avx_inc, 1); in reg_sad_w64() local
214 __m128i inchi = _mm256_extracti128_si256(avx_inc, 1); in hor_sad_avx2_w32() local
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| /dports/science/openbabel/openbabel-3.1.1/src/descriptors/ |
| H A D | inchidescriptor.cpp | 66 string InchiFilterString, inchi; in Compare() local
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| /dports/science/cdk/cdk-cdk-2.3/storage/inchi/src/test/java/org/openscience/cdk/inchi/ |
| H A D | InChIToStructureTest.java | 248 …String inchi = "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/… in readImplicitDeuteriums() local
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| /dports/science/cdk/cdk-cdk-2.3/tool/tautomer/src/test/java/org/openscience/cdk/tautomers/ |
| H A D | InChITautomerGeneratorTest.java | 64 …private List<IAtomContainer> unitTestWithInchiProvided(String smiles, String inchi, int tautCountE… in unitTestWithInchiProvided()
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| /dports/science/opsin/dan2097-opsin-9b25f7546b67/opsin-inchi/src/test/java/uk/ac/cam/ch/wwmm/opsin/ |
| H A D | NomenclatureIntegrationTest.java | 228 String inchi = NameToInchi.convertResultToInChI(n2s.parseChemicalName(lineArray[0], n2sConfig)); in checkNamesAgainstInChIs() local
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/awt/ |
| H A D | Platform.java | 342 private static JmolInChI inchi; field in Platform
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/awtjs2d/ |
| H A D | Platform.java | 537 private static JmolInChI inchi; field in Platform
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| /dports/science/cdk/cdk-cdk-2.3/storage/io/src/main/java/org/openscience/cdk/io/cml/ |
| H A D | CMLCoreModule.java | 143 protected String inchi; field in CMLCoreModule
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| /dports/science/py-qcelemental/qcelemental-0.24.0/qcelemental/models/ |
| H A D | molecule.py | 82 inchi: Optional[str] = None variable in Identifiers
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