InChI
 
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Data Fields
INCHIBUILDER Struct Reference
+ Collaboration diagram for INCHIBUILDER:

Data Fields

BuilderMolecule molecule
 
long option_WMnumber
 
IXA_INCHIBUILDER_STEREOOPTION option_stereo
 
IXA_BOOL option_NEWPSOFF
 
IXA_BOOL option_DoNotAddH
 
IXA_BOOL option_SUU
 
IXA_BOOL option_SLUUD
 
IXA_BOOL option_FixedH
 
IXA_BOOL option_RecMet
 
IXA_BOOL option_KET
 
IXA_BOOL option_15T
 
IXA_BOOL option_PT_22_00
 
IXA_BOOL option_PT_16_00
 
IXA_BOOL option_PT_06_00
 
IXA_BOOL option_PT_39_00
 
IXA_BOOL option_PT_13_00
 
IXA_BOOL option_PT_18_00
 
IXA_BOOL option_AuxNone
 
IXA_BOOL option_WarnOnEmptyStructure
 
IXA_BOOL option_LargeMolecules
 
IXA_BOOL option_Polymers
 
IXA_BOOL option_Polymers105
 
IXA_BOOL option_Polymers105Plus
 
IXA_BOOL option_FilterSS
 
IXA_BOOL option_InvFilterSS
 
IXA_BOOL option_NPZz
 
IXA_BOOL option_SAtZz
 
IXA_BOOL option_NoFrameShift
 
IXA_BOOL option_FoldCRU
 
IXA_BOOL option_NoEdits
 
IXA_BOOL option_LooseTSACheck
 
IXA_BOOL option_NoWarnings
 
IXA_BOOL option_OutErrInChI
 
IXA_BOOL option_SaveOpt
 
IXA_BOOL option_DoDrv
 
IXA_BOOL option_DoDrvReport
 
IXA_BOOL option_DoR2C
 
IXA_BOOL option_DoneOnly
 
IXA_BOOL option_OnlyRecSalt
 
IXA_BOOL option_OnlyExact
 
IXA_BOOL option_OnlyRecMet
 
char * inchi
 
char * auxinfo
 
char * log
 
IXA_BOOL dirty
 

Field Documentation

◆ auxinfo

char* INCHIBUILDER::auxinfo

◆ dirty

IXA_BOOL INCHIBUILDER::dirty

◆ inchi

char* INCHIBUILDER::inchi

◆ log

char* INCHIBUILDER::log

◆ molecule

BuilderMolecule INCHIBUILDER::molecule

◆ option_15T

IXA_BOOL INCHIBUILDER::option_15T

◆ option_AuxNone

IXA_BOOL INCHIBUILDER::option_AuxNone

◆ option_DoDrv

IXA_BOOL INCHIBUILDER::option_DoDrv

◆ option_DoDrvReport

IXA_BOOL INCHIBUILDER::option_DoDrvReport

◆ option_DoneOnly

IXA_BOOL INCHIBUILDER::option_DoneOnly

◆ option_DoNotAddH

IXA_BOOL INCHIBUILDER::option_DoNotAddH

◆ option_DoR2C

IXA_BOOL INCHIBUILDER::option_DoR2C

◆ option_FilterSS

IXA_BOOL INCHIBUILDER::option_FilterSS

◆ option_FixedH

IXA_BOOL INCHIBUILDER::option_FixedH

◆ option_FoldCRU

IXA_BOOL INCHIBUILDER::option_FoldCRU

◆ option_InvFilterSS

IXA_BOOL INCHIBUILDER::option_InvFilterSS

◆ option_KET

IXA_BOOL INCHIBUILDER::option_KET

◆ option_LargeMolecules

IXA_BOOL INCHIBUILDER::option_LargeMolecules

◆ option_LooseTSACheck

IXA_BOOL INCHIBUILDER::option_LooseTSACheck

◆ option_NEWPSOFF

IXA_BOOL INCHIBUILDER::option_NEWPSOFF

◆ option_NoEdits

IXA_BOOL INCHIBUILDER::option_NoEdits

◆ option_NoFrameShift

IXA_BOOL INCHIBUILDER::option_NoFrameShift

◆ option_NoWarnings

IXA_BOOL INCHIBUILDER::option_NoWarnings

◆ option_NPZz

IXA_BOOL INCHIBUILDER::option_NPZz

◆ option_OnlyExact

IXA_BOOL INCHIBUILDER::option_OnlyExact

◆ option_OnlyRecMet

IXA_BOOL INCHIBUILDER::option_OnlyRecMet

◆ option_OnlyRecSalt

IXA_BOOL INCHIBUILDER::option_OnlyRecSalt

◆ option_OutErrInChI

IXA_BOOL INCHIBUILDER::option_OutErrInChI

◆ option_Polymers

IXA_BOOL INCHIBUILDER::option_Polymers

◆ option_Polymers105

IXA_BOOL INCHIBUILDER::option_Polymers105

◆ option_Polymers105Plus

IXA_BOOL INCHIBUILDER::option_Polymers105Plus

◆ option_PT_06_00

IXA_BOOL INCHIBUILDER::option_PT_06_00

◆ option_PT_13_00

IXA_BOOL INCHIBUILDER::option_PT_13_00

◆ option_PT_16_00

IXA_BOOL INCHIBUILDER::option_PT_16_00

◆ option_PT_18_00

IXA_BOOL INCHIBUILDER::option_PT_18_00

◆ option_PT_22_00

IXA_BOOL INCHIBUILDER::option_PT_22_00

◆ option_PT_39_00

IXA_BOOL INCHIBUILDER::option_PT_39_00

◆ option_RecMet

IXA_BOOL INCHIBUILDER::option_RecMet

◆ option_SAtZz

IXA_BOOL INCHIBUILDER::option_SAtZz

◆ option_SaveOpt

IXA_BOOL INCHIBUILDER::option_SaveOpt

◆ option_SLUUD

IXA_BOOL INCHIBUILDER::option_SLUUD

◆ option_stereo

IXA_INCHIBUILDER_STEREOOPTION INCHIBUILDER::option_stereo

◆ option_SUU

IXA_BOOL INCHIBUILDER::option_SUU

◆ option_WarnOnEmptyStructure

IXA_BOOL INCHIBUILDER::option_WarnOnEmptyStructure

◆ option_WMnumber

long INCHIBUILDER::option_WMnumber
The documentation for this struct was generated from the following file: