| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/Wrap/ |
| H A D | testReactionWrapper.py | 713 …smarts = '[C:1]([C@:3]1([OH:24])[CH2:8][CH2:7][C@H:6]2[C@H:9]3[C@H:19]([C@@H:20]([F:22])[CH2:21][C…
714 rxn = rdChemReactions.ReactionFromSmarts(smarts)
716 smarts = rdChemReactions.ReactionToSmarts(rxn)
719 smarts = "[c:1]1[c:2][c:3][c:4][c:5][c:6]1>>[c:1]1[c:2][c:3][c:4][c:5][c:6]1"
720 rxn = rdChemReactions.ReactionFromSmarts(smarts)
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Substruct/ |
| H A D | test1.cpp | 1640 const std::vector<std::string> smarts({"[C@](Cl)Br", "[C@@](Cl)Br", in testGithub2570() local
1644 for (const auto &sma : smarts) { in testGithub2570()
1705 const auto smarts = MolToSmarts(*mol); in testGithub2570() local
1706 std::unique_ptr<ROMol> query(SmartsToMol(smarts)); in testGithub2570()
1707 TEST_ASSERT(smarts == R"([#8]-[#6@@H](-[#9])-[#17])"); in testGithub2570()
1721 const auto smarts = MolToSmarts(*mol); in testGithub2570() local
1722 TEST_ASSERT(smarts == R"([#8]-[#6@@H](-[#9])-[#17])"); in testGithub2570()
1723 const auto query = SmartsToMol(smarts); in testGithub2570()
1738 const auto smarts = MolToSmarts(*mol); in testGithub2570() local
1739 const auto query = SmartsToMol(smarts); in testGithub2570()
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| /dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/ |
| H A D | MolToQueryTest.java | 24 package org.openscience.cdk.smarts;
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| H A D | SmartsExprReadTest.java | 24 package org.openscience.cdk.smarts;
40 import org.openscience.cdk.smarts.Smarts;
825 String smarts = "[" + e.symbol() + "]"; in testAliphaticSymbols() local
827 assertTrue(smarts, Smarts.parse(mol, smarts)); in testAliphaticSymbols()
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| /dports/science/cdk/cdk-cdk-2.3/descriptor/fingerprint/src/test/java/org/openscience/cdk/fingerprint/ |
| H A D | CircularFingerprintSmartsTest.java | 30 import org.openscience.cdk.smarts.SmartsFragmentExtractor;
|
| /dports/science/py-oddt/oddt-0.7/oddt/ |
| H A D | pandas.py | 326 smarts = oddt.toolkit.Smarts(other.smiles)
327 return self.map(lambda x: smarts.match(x))
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| /dports/science/cdk/cdk-cdk-2.3/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ |
| H A D | KierHallSmartsDescriptor.java | 32 import org.openscience.cdk.smarts.SmartsPattern;
|
| /dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/isomorphism/ |
| H A D | QueryStereoFilterTest.java | 34 import org.openscience.cdk.smarts.Smarts;
387 static IAtomContainer sma(String smarts) { in sma() argument
389 Smarts.parse(query, smarts); in sma()
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| /dports/science/cdk/cdk-cdk-2.3/tool/pcore/src/main/java/org/openscience/cdk/pharmacophore/ |
| H A D | PharmacophoreUtils.java | 265 String smarts = child.getValue().trim(); in getGroupDefinitions() local
266 groups.put(id, smarts); in getGroupDefinitions()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FilterCatalog/ |
| H A D | README | 131 SmartsMatcher - match a smarts pattern or query molecule with a minimum and maximum count
143 excludedList.addPattern(SmartsMatcher("Pattern 1", smarts));
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Abbreviations/ |
| H A D | catch_tests.cpp | 29 CHECK(abbrevs[0].smarts == "C(=O)OCC");
43 CHECK(abbrevs[0].smarts == "*OCCOCCOCCOCCOCCOCC*");
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smiles/smarts/parser/ |
| H A D | SimpleNode.java | 18 package org.openscience.cdk.smiles.smarts.parser;
|
| /dports/devel/boost-docs/boost_1_72_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 58 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/devel/boost-python-libs/boost_1_72_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 58 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/databases/percona57-pam-for-mysql/boost_1_59_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 57 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/databases/mysqlwsrep57-server/boost_1_59_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 57 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/databases/percona57-server/boost_1_59_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 57 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/databases/xtrabackup/boost_1_59_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 57 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/databases/percona57-client/boost_1_59_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 57 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smiles/smarts/ |
| H A D | SmartsAtomAtomMapFilter.java | 24 package org.openscience.cdk.smiles.smarts;
|
| /dports/devel/boost-libs/boost_1_72_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 58 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/devel/hyperscan/boost_1_75_0/libs/spirit/doc/x3/tutorial/ |
| H A D | sum_tutorial.qbk | 58 example, we'll be adding the smarts. There's an accumulator (`double& n`) that
|
| /dports/science/jmol/jmol-14.32.7/src/org/jmol/minimize/forcefield/ |
| H A D | ForceFieldMMFF.java | 502 String smarts = line.substring(45).trim(); in getAtomTypes() local
503 types.addLast(at = new AtomType(elemNo, mmType, hType, formalCharge, val, desc, smarts)); in getAtomTypes()
875 String[] smarts = new String[atomTypes.size()]; in setAtomTypes() local
913 smarts[i] = at.smartsCode; in setAtomTypes()
923 smartsMatcher.getMMFF94AtomTypes(smarts, atoms, atoms.length, in setAtomTypes()
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| /dports/science/py-oddt/oddt-0.7/oddt/toolkits/extras/rdkit/ |
| H A D | __init__.py | 217 def _atom_matches_smarts(atom, smarts): argument
219 patt = Chem.MolFromSmarts(smarts)
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/isomorphism/matchers/smarts/ |
| H A D | SMARTSAtomInvariants.java | 25 package org.openscience.cdk.isomorphism.matchers.smarts;
|