| /dports/deskutils/calibre/calibre-src-5.34.0/src/calibre/gui2/tweak_book/editor/smarts/ |
| H A D | css.py | 13 from calibre.gui2.tweak_book.editor.smarts import NullSmarts
14 from calibre.gui2.tweak_book.editor.smarts.utils import (
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/Demos/RDKit/Basement/xpcom/ |
| H A D | RDMolImpl.cpp | 47 NS_IMETHODIMP RDMolecule::GetSmartsMatchCount(const char *smarts, in GetSmartsMatchCount() argument
50 RDKit::ROMol *patt = RDKit::SmartsToMol(std::string(smarts)); in GetSmartsMatchCount()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FilterCatalog/ |
| H A D | FunctionalGroupHierarchy.cpp | 51 const char *smarts; member
202 ROMOL_SPTR pattern(SmartsToMol(fd.smarts, 0, true)); in hierarchy_create()
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| /dports/science/cdk/cdk-cdk-2.3/descriptor/fingerprint/src/test/java/org/openscience/cdk/fingerprint/ |
| H A D | SubstructureFingerprinterTest.java | 90 String[] smarts = {"c1ccccc1", "[CX4H3][#6]", "[CX2]#[CX2]"}; in testUserFunctionalGroups() local
91 IFingerprinter printer = new SubstructureFingerprinter(smarts); in testUserFunctionalGroups()
405 String[] smarts = {"c1ccccc1", "[CX4H3][#6]", "[CX2]#[CX2]"}; in testGetSubstructure() local
406 SubstructureFingerprinter printer = new SubstructureFingerprinter(smarts); in testGetSubstructure()
407 Assert.assertEquals(printer.getSubstructure(1), smarts[1]); in testGetSubstructure()
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| /dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/ |
| H A D | ParserTest.java | 19 package org.openscience.cdk.smarts;
27 import org.openscience.cdk.smarts.Smarts;
46 private void parse(String smarts, int flav) throws Exception { in parse() argument
48 if (!Smarts.parse(builder.newAtomContainer(), smarts, flav)) in parse()
52 private void parse(String smarts) throws Exception { in parse() argument
53 parse(smarts, Smarts.FLAVOR_LOOSE); in parse()
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smiles/smarts/parser/ |
| H A D | ParserTest.java | 19 package org.openscience.cdk.smiles.smarts.parser;
28 import org.openscience.cdk.isomorphism.matchers.smarts.AnyOrderQueryBond;
29 import org.openscience.cdk.isomorphism.matchers.smarts.AromaticQueryBond;
30 import org.openscience.cdk.isomorphism.matchers.smarts.OrderQueryBond;
31 import org.openscience.cdk.isomorphism.matchers.smarts.SMARTSAtom;
44 private void parse(String smarts) throws Exception { in parse() argument
46 SMARTSParser parser = new SMARTSParser(new StringReader(smarts)); in parse()
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/symmetry/ |
| H A D | CIPData.java | 218 protected BS[] getList(String smarts) throws Exception { in getList() argument
221 BS[] list = vwr.getSubstructureSetArray(smarts, bsMolecule, JC.SMILES_TYPE_SMARTS); in getList()
232 protected BS match(String smarts) throws Exception { in match() argument
235 BS bs = vwr.getSmartsMatch(smarts, bsMolecule); in match()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolChemicalFeatures/ |
| H A D | FeatureParser.cpp | 72 std::string &smarts, in expandAndTestSmarts() argument
77 boost::replace_all(smarts, atomName, atomSma); in expandAndTestSmarts()
82 mol = SmartsToMol(smarts); in expandAndTestSmarts()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/ |
| H A D | QED.py | 212 StructuralAlerts = [Chem.MolFromSmarts(smarts) for smarts in StructuralAlertSmarts]
|
| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/isomorphism/matchers/smarts/ |
| H A D | AnyAtomTest.java | 25 package org.openscience.cdk.isomorphism.matchers.smarts;
|
| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smiles/smarts/parser/ |
| H A D | ASTExplicitHighAndBond.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTLowAndBond.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTImplicitHighAndBond.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTNonCHHeavyAtom.java | 3 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTOrExpression.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTRecursiveSmartsExpression.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTAliphatic.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTAnyAtom.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTAtom.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTExplicitHighAndExpression.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTReaction.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTStart.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTAromatic.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTImplicitHighAndExpression.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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| H A D | ASTOrBond.java | 18 package org.openscience.cdk.smiles.smarts.parser;
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