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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 DVFlibMCSHandler.java303 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()
H A DVFlibTurboHandler.java256 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()
H A DVFlibSubStructureHandler.java235 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()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Fingerprints/
H A DMorganFingerprints.cpp177 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()
H A DMorganGenerator.cpp259 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()
/dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smsd/algorithm/rgraph/
H A DCDKRMapHandler.java584 IAtom tAtom = target.getAtom(rmap.getId2()); in identifySingleAtomsMatchedParts() local
587 array2.add(tAtom); in identifySingleAtomsMatchedParts()
590 int indexJ = target.indexOf(tAtom); in identifySingleAtomsMatchedParts()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolTransforms/
H A DMolTransforms.cpp395 const Atom *tAtom = mol.getAtomWithIdx(tIdx); in _toBeMovedIdxList() local
396 boost::tie(nbrIdx, endNbrs) = mol.getAtomNeighbors(tAtom); in _toBeMovedIdxList()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/
H A DAddHs.cpp368 const Atom *tAtom = mol.getAtomWithIdx(*nbrIdx); in setTerminalAtomCoords() local
370 tAtom->getPropIfPresent<unsigned int>(common_properties::_CIPRank, in setTerminalAtomCoords()
/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/i18n/
H A Dms.po8048 #~ "\tAtom pertama berada dipusat.\n"
8049 #~ "\tAtom kedua dijajar mengikut paksi yang dipilih.\n"
H A Dde.po8336 #~ "Rechte Maustaste: \tAtom löschen."
/dports/science/avogadrolibs/avogadrolibs-1.94.0/i18n/
H A Dms.po8048 #~ "\tAtom pertama berada dipusat.\n"
8049 #~ "\tAtom kedua dijajar mengikut paksi yang dipilih.\n"
H A Dde.po8336 #~ "Rechte Maustaste: \tAtom löschen."