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Interface GetINCHIExOptions

Hierarchy

Index

Properties

Optional 15T

15T: boolean

Meaning: Account for 1,5-tautomerism (experimental; extension to InChI 1) Default behaviour: Ignore 1,5-tautomerism

Optional AuxNone

AuxNone: boolean

Meaning: Omit auxiliary information Default behaviour: Include

Optional ChiralFlagOFF

ChiralFlagOFF: boolean

Meaning: Set chiral flag OFF Default behaviour: -

Optional ChiralFlagON

ChiralFlagON: boolean

Meaning: Set chiral flag ON Default behaviour: -

Optional DoNotAddH

DoNotAddH: boolean

Meaning: All hydrogens in input structure are explicit Default behavior: Add H according to usual valences

Optional FixedH

FixedH: boolean

Meaning: Include reconnected metals results Default behaviour: Do not include

Optional FoldCRU

FoldCRU: boolean

Meaning: (new in v. 1.06)In polymer treatment, try to fold constitutional repeating units which themselves contain repeats Default behaviour: Disabled

Optional KET

KET: boolean

Meaning: Account for keto-enol tautomerism (experimental; extension to InChI 1) Default behaviour: Ignore keto-enol tautomerism

Optional LargeMolecules

LargeMolecules: boolean

Meaning: Experimental support of molecules up to 32767 atoms Default behaviour: Disabled

Optional LooseTSACheck

LooseTSACheck: boolean

Meaning: (new in v. 1.06) Relax strictness of tetrahedral stereo ambiguity check for stereo atoms in (large) rings Default behaviour: Use strict criteria (as in v. 1.05 and previous

Optional NEWPSOFF

NEWPSOFF: boolean

Meaning: Both ends of wedge point to stereocenters. Default behavior: Only narrow end of wedge points to stereocenter

Optional NPZz

NPZz: boolean

Meaning: (new in v. 1.06) Allow non-polymer Zz pseudo element atoms Default behaviour: Disabled

Optional NoFrameShift

NoFrameShift: boolean

Meaning: (new in v. 1.06) Disable polymer CRU frame shift Default behaviour: Attempt CRU frame shift

Optional NoWarnings

NoWarnings: boolean

Meaning: (new in v. 1.06) Suppress allwarning messages(default:show) Default behaviour: Output warnings as usuals

Optional OutputSDF

OutputSDF: boolean

Meaning: Output SDfile instead of InChI Default behaviour: -

Optional Polymers

Polymers: boolean

Meaning: Experimental support of simple polymers, current mode Default behaviour: Disabled

Optional Polymers105

Polymers105: boolean

Meaning: (new in v. 1.06) Experimental support of simple polymers in legacy v. 1.05 mode Default behaviour: Disabled

Optional RecMet

RecMet: boolean

Meaning: Include Fixed H layer Default behaviour: Do not include

Optional SAtZZ

SAtZZ: boolean

Meaning: (new in v. 1.06) Allow stereo at atoms connected to Zz Default behaviour: Disabled

Optional SLUUD

SLUUD: boolean

Meaning: Stereo labels for “unknown” and “undefined” are different,‘u’ and ‘?’, resp. (new option) Default behaviour: Stereo labels for “unknown” and “undefined” are the same (‘?’)

Optional SNon

SNon: boolean

Meaning: Ignore stereo Default behaviour: Use absolute stereo

Optional SRac

SRac: boolean

Meaning: Use racemic stereo Default behaviour: Use absolute stereo

Optional SRel

SRel: boolean

Meaning: Use relative stereo Default behaviour: Use absolute stereo

Optional SUCF

SUCF: boolean

Meaning: Use Chiral Flag in MOL/SD file record: if On – use Absolute stereo, Off – use Relative stereo Default behaviour: Use absolute stereo

Optional SUU

SUU: boolean

Meaning: Always indicate unknown/undefined stereo Default behaviour: Does not indicate unknown/undefined stereo unless at least one defined stereo is present

Optional SaveOpt

SaveOpt: boolean

Meaning: Save custom InChI creation options (non-standard InChI) Default behaviour: Do not save custom opts

Optional WarnOnEmptyStructure

WarnOnEmptyStructure: boolean

Meaning: Warn and produce empty InChI for empty structure Default behaviour: Just skip empty structure

Optional Wmnumber

Wmnumber: boolean

Meaning: (new in v. 1.06) Set time-out per structure in milliseconds; W0 means unlimited Default behaviour: The default value is unlimited

Optional Wnumber

Wnumber: boolean

Meaning: Set time-out per structure in seconds; W0 means unlimited Default behaviour: The default value is unlimited

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