Home
last modified time | relevance | path

Searched refs:INCHI_REC (Results 1 – 9 of 9) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/src/formats/libinchi/
H A Dichirvr7.c83 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 …]
H A Dichiread.c782 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 …]
H A Drunichi.c818 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 …]
H A Dichirvr4.c2866 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()
H A Dichiprt1.c1795 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()
H A Dinchi_dll_a.c656 nRet1 = NormOneStructureINChI( pGenData, HGen, INCHI_REC, inp_file); in INCHIGEN_DoNormalization()
829 nRet1 = CanonOneStructureINChI(HGen, INCHI_REC, inp_file); in INCHIGEN_DoCanonicalization()
H A Dichirvr1.c4789 if ( bRevInchiComponentExists( pStruct, INCHI_REC, TAUT_YES, 0 ) ) { in MakeInChIOutOfStrFromINChI2()
4790 pStruct->nChargeRevrs = pStruct->RevInChI.pINChI[INCHI_REC][0][TAUT_YES]->nTotalCharge; in MakeInChIOutOfStrFromINChI2()
H A Dinchi_dll_a2.c252 if ( iINChI != INCHI_BAS && iINChI != INCHI_REC ) { in NormOneStructureINChI()
/dports/science/openbabel/openbabel-3.1.1/include/inchi/
H A Dmode.h440 #define INCHI_REC 1 /* 1 => reconnected */ macro