Searched refs:tAtom (Results 1 – 12 of 12) sorted by relevance
/dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smsd/algorithm/vflib/ |
H A D | VFlibMCSHandler.java | 303 IAtom tAtom = null; in setVFMappings() local 309 tAtom = mapping.getValue(); in setVFMappings() 311 tIndex = getProductMol().indexOf(tAtom); in setVFMappings() 313 tAtom = query.getAtom(mapping.getKey()); in setVFMappings() 316 qIndex = getReactantMol().indexOf(tAtom); in setVFMappings() 320 atomatomMapping.put(qAtom, tAtom); in setVFMappings() 352 IAtom tAtom = null; in setMcGregorMappings() local 358 tAtom = getProductMol().getAtom(mapping.get(index + 1)); in setMcGregorMappings() 364 tAtom = getProductMol().getAtom(mapping.get(index)); in setMcGregorMappings() 370 atomatomMapping.put(qAtom, tAtom); in setMcGregorMappings()
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H A D | VFlibTurboHandler.java | 256 IAtom tAtom = null; in setVFMappings() local 259 tAtom = mapping.getValue(); in setVFMappings() 261 tAtom = query.getAtom(mapping.getKey()); in setVFMappings() 265 Integer tIndex = Integer.valueOf(getProductMol().indexOf(tAtom)); in setVFMappings() 267 atomatomMapping.put(qAtom, tAtom); in setVFMappings() 302 IAtom tAtom = null; in setMcGregorMappings() local 305 tAtom = getProductMol().getAtom(mapping.get(index + 1)); in setMcGregorMappings() 311 atomatomMapping.put(qAtom, tAtom); in setMcGregorMappings()
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H A D | VFlibSubStructureHandler.java | 235 IAtom tAtom = null; in setVFMappings() local 238 tAtom = mapping.getValue(); in setVFMappings() 240 tAtom = query.getAtom(mapping.getKey()); in setVFMappings() 244 Integer tIndex = Integer.valueOf(getProductMol().indexOf(tAtom)); in setVFMappings() 246 atomatomMapping.put(qAtom, tAtom); in setVFMappings()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Fingerprints/ |
H A D | MorganFingerprints.cpp | 177 const Atom *tAtom = lmol->getAtomWithIdx(atomIdx); in calcFingerprint() local 178 if (!tAtom->getDegree()) { in calcFingerprint() 184 boost::tie(beg, end) = lmol->getAtomBonds(tAtom); in calcFingerprint() 216 bool looksChiral = (tAtom->getChiralTag() != Atom::CHI_UNSPECIFIED); in calcFingerprint() 239 tAtom->getPropIfPresent(common_properties::_CIPCode, cip); in calcFingerprint()
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H A D | MorganGenerator.cpp | 259 const Atom *tAtom = mol.getAtomWithIdx(atomIdx); in getEnvironments() local 260 if (!tAtom->getDegree()) { in getEnvironments() 266 boost::tie(beg, end) = mol.getAtomBonds(tAtom); in getEnvironments() 293 bool looksChiral = (tAtom->getChiralTag() != Atom::CHI_UNSPECIFIED); in getEnvironments() 316 tAtom->getPropIfPresent(common_properties::_CIPCode, cip); in getEnvironments()
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/dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smsd/algorithm/rgraph/ |
H A D | CDKRMapHandler.java | 584 IAtom tAtom = target.getAtom(rmap.getId2()); in identifySingleAtomsMatchedParts() local 587 array2.add(tAtom); in identifySingleAtomsMatchedParts() 590 int indexJ = target.indexOf(tAtom); in identifySingleAtomsMatchedParts()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolTransforms/ |
H A D | MolTransforms.cpp | 395 const Atom *tAtom = mol.getAtomWithIdx(tIdx); in _toBeMovedIdxList() local 396 boost::tie(nbrIdx, endNbrs) = mol.getAtomNeighbors(tAtom); in _toBeMovedIdxList()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
H A D | AddHs.cpp | 368 const Atom *tAtom = mol.getAtomWithIdx(*nbrIdx); in setTerminalAtomCoords() local 370 tAtom->getPropIfPresent<unsigned int>(common_properties::_CIPRank, in setTerminalAtomCoords()
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/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/i18n/ |
H A D | ms.po | 8048 #~ "\tAtom pertama berada dipusat.\n" 8049 #~ "\tAtom kedua dijajar mengikut paksi yang dipilih.\n"
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H A D | de.po | 8336 #~ "Rechte Maustaste: \tAtom löschen."
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/dports/science/avogadrolibs/avogadrolibs-1.94.0/i18n/ |
H A D | ms.po | 8048 #~ "\tAtom pertama berada dipusat.\n" 8049 #~ "\tAtom kedua dijajar mengikut paksi yang dipilih.\n"
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H A D | de.po | 8336 #~ "Rechte Maustaste: \tAtom löschen."
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