Searched refs:INCHI_REC (Results 1 – 9 of 9) sorted by relevance
/dports/science/openbabel/openbabel-3.1.1/src/formats/libinchi/ |
H A D | ichirvr7.c | 83 if ( iINChI == INCHI_REC ) { in InChI2Atom() 257 iInchiRec = INCHI_REC; in MergeStructureComponents() 261 iInchiRec = INCHI_REC; in MergeStructureComponents() 536 iInchiRec = INCHI_REC; in DisplayStructureComponents() 540 iInchiRec = INCHI_REC; in DisplayStructureComponents() 839 nRemovedByNormFromRevrs[INCHI_REC] = 0; in AddProtonAndIsoHBalanceToMobHStruct() 840 nRemovedByRevrs[INCHI_REC] = in AddProtonAndIsoHBalanceToMobHStruct() 1054 iInchiRec = INCHI_REC; in CompareAllOrigInchiToRevInChI() 1254 iInChI = INCHI_REC; in CompareAllDisconnectedOrigInchiToRevInChI() 1403 iInChI = INCHI_REC; in CompareAllDisconnectedOrigInchiToRevInChI() [all …]
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H A D | ichiread.c | 782 sd->num_components[INCHI_REC] = num_components[INCHI_REC]; in ReadWriteInChI() 1452 if ( num_components[INCHI_REC] ) in OutputInChIAsRequested() 1454 …OC2(PINChI2, PINChI_Aux2, pINChI[INCHI_REC], pINChI_Aux[INCHI_REC], num_components[INCHI_REC], num… in OutputInChIAsRequested() 1466 if ( num_components[INCHI_REC] && in OutputInChIAsRequested() 1637 … sd->num_components[INCHI_REC] = inchi_max( OneInput->nNumComponents[INCHI_REC][TAUT_YES], in OutputInChIAsRequested() 2197 num_components[INCHI_REC] = inchi_max( OneInput->nNumComponents[INCHI_REC][TAUT_YES], in SetProtonsAndXchgIsoH() 4150 bReconn = INCHI_REC; in ReadInChICoord() 4191 bReconn = INCHI_REC; in ReadInChICoord() 4226 bReconn = INCHI_REC; in ReadInChICoord() 4272 bReconn = INCHI_REC; in ReadInChICoord() [all …]
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H A D | runichi.c | 818 if ( INCHI_BAS == j && num_components[INCHI_REC] ) { 819 j = INCHI_REC; 2483 sd->bTautFlags[INCHI_REC] = sd->bTautFlags[INCHI_BAS]; 2484 sd->bTautFlagsDone[INCHI_REC] = sd->bTautFlagsDone[INCHI_BAS]; 2544 sd->bTautFlagsDone[INCHI_REC] |= TG_FLAG_FIX_ODD_THINGS_DONE; 2591 sd->bTautFlagsDone[INCHI_REC] |= TG_FLAG_FIX_ODD_THINGS_DONE; 2619 (iINChI == INCHI_REC )? " (Reconnected)" : ""; 2961 j = INCHI_REC; /* preprocessed tautomeric */ 3201 if ( iINChI != INCHI_BAS && iINChI != INCHI_REC ) { 3290 if ( prep_inp_data[INCHI_REC].num_components > 1 ) { [all …]
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H A D | ichirvr4.c | 2866 if ( bHasSomeFixedH && pStruct->iInchiRec == INCHI_REC && pStruct->iMobileH == TAUT_YES && in OneInChI2Atom() 2989 … q = bRevInchiComponentExists( pStruct+iComp, INCHI_REC, TAUT_YES, 0 )? INCHI_REC : INCHI_BAS; in AddRemProtonsInRestrStruct() 3023 … if ( bHasSomeFixedH && pStruct1->iInchiRec == INCHI_REC && pStruct1->iMobileH == TAUT_YES && in AddRemProtonsInRestrStruct() 3062 … if ( bHasSomeFixedH && pStruct1->iInchiRec == INCHI_REC && pStruct1->iMobileH == TAUT_YES && in AddRemProtonsInRestrStruct() 3155 q = pStruct[iComp].RevInChI.pINChI_Aux[INCHI_REC] && in AddRemIsoProtonsInRestrStruct() 3156 pStruct[iComp].RevInChI.pINChI_Aux[INCHI_REC][0][TAUT_YES] && in AddRemIsoProtonsInRestrStruct() 3157 … pStruct[iComp].RevInChI.pINChI_Aux[INCHI_REC][0][TAUT_YES]->nNumberOfAtoms? INCHI_REC : INCHI_BAS; in AddRemIsoProtonsInRestrStruct() 3184 … if ( bHasSomeFixedH && pStruct1->iInchiRec == INCHI_REC && pStruct1->iMobileH == TAUT_YES && in AddRemIsoProtonsInRestrStruct()
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H A D | ichiprt1.c | 1795 if ( INCHI_REC == iINChI || (INCHI_BAS == iINChI && bDisconnectedCoord) ) in OutputINChI1() 1894 … szGetTag( IdentLbl, nTag, bTag1 = INCHI_REC == iINChI? IL_REC_ : IL_FML_, szTag1, &bAlways ); in OutputINChI1() 2506 (bINChIOutputOptions & INCHI_OUT_EMBED_REC) && num_components2[INCHI_REC] ) in OutputINChI1() 2520 INCHI_REC, NULL, in OutputINChI1() 2596 if ( INCHI_REC == iINChI || (INCHI_BAS == iINChI && bDisconnectedCoord) ) in OutputINChI1() 2637 if ( INCHI_REC == iINChI ) in OutputINChI1() 3368 num_components2[INCHI_REC] && !(bINChIOutputOptions & INCHI_OUT_NO_AUX_INFO) ) in OutputINChI1() 3379 INCHI_REC, in OutputINChI1()
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H A D | inchi_dll_a.c | 656 nRet1 = NormOneStructureINChI( pGenData, HGen, INCHI_REC, inp_file); in INCHIGEN_DoNormalization() 829 nRet1 = CanonOneStructureINChI(HGen, INCHI_REC, inp_file); in INCHIGEN_DoCanonicalization()
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H A D | ichirvr1.c | 4789 if ( bRevInchiComponentExists( pStruct, INCHI_REC, TAUT_YES, 0 ) ) { in MakeInChIOutOfStrFromINChI2() 4790 pStruct->nChargeRevrs = pStruct->RevInChI.pINChI[INCHI_REC][0][TAUT_YES]->nTotalCharge; in MakeInChIOutOfStrFromINChI2()
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H A D | inchi_dll_a2.c | 252 if ( iINChI != INCHI_BAS && iINChI != INCHI_REC ) { in NormOneStructureINChI()
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/dports/science/openbabel/openbabel-3.1.1/include/inchi/ |
H A D | mode.h | 440 #define INCHI_REC 1 /* 1 => reconnected */ macro
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