| /dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book/C++Examples/ |
| H A D | example7.cpp | 25 std::cout << mol->getRingInfo()->numBondRings( bond->getIdx() ) << " "; in main()
30 if( mol->getRingInfo()->numBondRings( bond->getIdx() )) { in main()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/Demos/RDKit/GettingStarted/ |
| H A D | sample.cpp | 75 TEST_ASSERT(ringInfo->numBondRings(0) == 0); in WorkWithRingInfo()
76 TEST_ASSERT(ringInfo->numBondRings(1) == 1); in WorkWithRingInfo()
234 !mol->getRingInfo()->numBondRings((*bondIt)->getIdx())) { in CleanupMolecule()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/ |
| H A D | RingInfo_doc.i | 148 %javamethodmodifiers RDKit::RingInfo::numBondRings ( unsigned int idx ) const"
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| H A D | Bond.i | 71 return ($self)->getOwningMol().getRingInfo()->numBondRings(($self)->getIdx())!=0; in IsInRing()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
| H A D | RingInfo.h | 131 unsigned int numBondRings(unsigned int idx) const;
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| H A D | RingInfo.cpp | 82 unsigned int RingInfo::numBondRings(unsigned int idx) const { in numBondRings() function in RDKit::RingInfo
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| H A D | QueryOps.h | 269 return at->getOwningMol().getRingInfo()->numBondRings(at->getIdx()); in queryIsBondInNRings()
289 if (at->getOwningMol().getRingInfo()->numBondRings(bondIdx)) { in queryAtomHasRingBond()
299 return bond->getOwningMol().getRingInfo()->numBondRings(bond->getIdx()) != 0; in queryIsBondInRing()
315 if (at->getOwningMol().getRingInfo()->numBondRings(bondIdx)) { in queryAtomRingBondCount()
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| H A D | AdjustQuery.cpp | 376 !ringInfo->numBondRings(i)) && in adjustQueryProperties()
378 ringInfo->numBondRings(i))) { in adjustQueryProperties()
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| H A D | Chirality.cpp | 33 return (!ri->numBondRings(bond->getIdx()) || in shouldDetectDoubleBondStereo()
1218 if (!ringInfo->numBondRings(bond->getIdx())) { in atomIsCandidateForRingStereochem()
1303 if (mol.getRingInfo()->numBondRings(bidx)) { in findChiralAtomSpecialCases()
1342 if (mol.getRingInfo()->numBondRings(bidx)) { in findChiralAtomSpecialCases()
2101 !(mol.getRingInfo()->numBondRings((*bondIt)->getIdx()))) { in findPotentialStereoBonds()
2466 if (!(mol.getRingInfo()->numBondRings(dblBond->getIdx()))) { in setDoubleBondNeighborDirections()
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| H A D | Aromaticity.cpp | 265 if (!mol.getRingInfo()->numBondRings(mol[*beg]->getIdx())) { in incidentNonCyclicMultipleBond()
282 if (mol.getRingInfo()->numBondRings(mol[*beg]->getIdx())) { in incidentCyclicMultipleBond()
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| H A D | Canon.cpp | 635 } else if (theBond->getOwningMol().getRingInfo()->numBondRings( in dfsFindCycles()
811 if (theBond->getOwningMol().getRingInfo()->numBondRings( in dfsBuildStack()
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| H A D | FindStereo.cpp | 395 if (mol.getRingInfo()->numBondRings(bnd->getIdx()) > 1) { in findPotentialStereo()
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| H A D | QueryOps.cpp | 41 if (ri->numBondRings(bnd->getIdx())) { in queryIsAtomBridgehead()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/CIPLabeler/ |
| H A D | CIPMol.cpp | 58 return rings->numBondRings(bond->getIdx()) != 0u; in isInRing()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | MQN.cpp | 149 unsigned int nRings = mol.getRingInfo()->numBondRings(bond->getIdx()); in calcMQNs()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
| H A D | RingInfo.cpp | 84 .def("NumBondRings", &RingInfo::numBondRings) in wrap()
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| H A D | Bond.cpp | 59 return bond->getOwningMol().getRingInfo()->numBondRings(bond->getIdx()) != 0; in BondIsInRing()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/DistGeomHelpers/ |
| H A D | BoundsMatrixBuilder.cpp | 621 if (mol.getRingInfo()->numBondRings(bid2) > 1) { in _setInRing14Bounds()
622 if (mol.getRingInfo()->numBondRings(bid1) == 1 && in _setInRing14Bounds()
623 mol.getRingInfo()->numBondRings(bid3) == 1) { in _setInRing14Bounds()
1652 } else if (((rinfo->numBondRings(bid1) > 0) && in set14Bounds()
1653 (rinfo->numBondRings(bid2) > 0)) || in set14Bounds()
1654 ((rinfo->numBondRings(bid2) > 0) && in set14Bounds()
1655 (rinfo->numBondRings(bid3) > 0))) { in set14Bounds()
1666 } else if (rinfo->numBondRings(bid2) > 0) { in set14Bounds()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FMCS/ |
| H A D | FMCS.cpp | 484 if (!ri2->numBondRings(bi)) { in ringFusionCheck()
497 if (ri2->numBondRings(bi) == 1) { in ringFusionCheck()
566 if (b && ri1->numBondRings(b->getIdx())) { in ringFusionCheck()
578 bool isFused = (ri1->numBondRings(bi) > 1); in ringFusionCheck()
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| H A D | MaximumCommonSubgraph.cpp | 553 if (ri->numBondRings(bond->getIdx())) { in checkIfRingsAreClosed()
821 q->setNegation(!ri->numBondRings((*bond)->getIdx())); in generateResultSMARTSAndQueryMol()
845 if (!ri->numBondRings(bondIdx)) { in addFusedBondQueries()
855 if (!ri->numBondRings(bondIdx)) { in addFusedBondQueries()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Depictor/ |
| H A D | DepictUtils.cpp | 320 (!(mol.getRingInfo()->numBondRings(bid)))) { in getAllRotatableBonds()
351 (!(mol.getRingInfo()->numBondRings(bid)))) { in getRotatableBonds()
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| H A D | RDDepictor.cpp | 86 && (!(*cbi)->getOwningMol().getRingInfo()->numBondRings( in embedCisTransSystems()
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| H A D | EmbeddedFrag.cpp | 1603 if (mol->getRingInfo()->numBondRings(bondId)) { in _recurseDegTwoRingAtoms()
1632 if (!mol->getRingInfo()->numBondRings(bond->getIdx())) { in _anyNonRingBonds()
1648 CHECK_INVARIANT(!(dp_mol->getRingInfo()->numBondRings(bondId)), ""); in flipAboutBond()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ForceFieldHelpers/CrystalFF/ |
| H A D | TorsionPreferences.cpp | 235 if (excludedBonds[bid2] || mol.getRingInfo()->numBondRings(bid2) > 3) { in getExperimentalTorsions()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/ |
| H A D | MolFileStereochem.cpp | 195 nbrScore += 10000 * mol.getRingInfo()->numBondRings(bid); in pickBondsToWedge()
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