NAME

       inchi_main - InChI library call example, classic API

SYNOPSIS

       inchi_main inputFile [outputFile [logFile [problemFile]]] [-option[ -option...]]

OPTIONS

       Input

       •   STDIO: Use standard input/output streams

       •   InpAux: Input structures in InChI default aux. info format (for use with STDIO)

       •   SDF:DataHeader: Read from the input SDfile the ID under this DataHeader

       •   START:n: Start at n-th input structure

       •   END:n: Stop after n-th input structure

       •   RECORD:n: Treat only n-th input structure

       Output

       •   NoLabels: Omit structure number, DataHeader and ID from InChI output

       •   NoWarnings: Suppress all warning messages

       •   AuxNone: Omit auxiliary information

       •   SaveOpt: Save custom InChI creation options (non-standard InChI)

       •   Tabbed: Separate structure number, InChI, and AuxInfo with tabs

       •   MergeHash: Combine InChIKey with extra hash(es) if present

       •   NoInChI: Do not print InChI string itself

       •   OutputSDF: Convert InChI created with default aux. info to SDfile

       •   SdfAtomsDT: Output Hydrogen Isotopes to SDfile as Atoms D and T

       Structure perception

       •   SNon: Exclude stereo (default: include absolute stereo)

       •   NEWPSOFF: Both ends of wedge point to stereocenters (default: a narrow end)

       •   LooseTSACheck: Relax criteria of ambiguous drawing for in-ring tetrahedral stereo

       •   DoNotAddH: All H are explicit (default: add H according to usual valences)

       Stereo perception modifiers (non-standard InChI)

       •   SRel: Relative stereo

       •   SRac: Racemic stereo

       •   SUCF: Use Chiral Flag: On means Absolute stereo, Off - Relative

       Customizing InChI creation (non-standard InChI)

       •   SUU: Always include omitted unknown/undefined stereo

       •   SLUUD: Make labels for unknown and undefined stereo different

       •   RecMet: Include reconnected metals results

       •   FixedH: Include Fixed H layer

       •   KET: Account for keto-enol tautomerism (experimental)

       •   15T: Account for 1,5-tautomerism (experimental)

       •   PT_22_00: Account for PT_22_00 tautomerism (experimental)

       •   PT_16_00: Account for PT_16_00 tautomerism (experimental)

       •   PT_06_00: Account for PT_06_00 tautomerism (experimental)

       •   PT_39_00: Account for PT_39_00 tautomerism (experimental)

       •   PT_13_00: Account for PT_13_00 tautomerism (experimental)

       •   PT_18_00: Account for PT_18_00 tautomerism (experimental)

       Generation

       •   Wnumber: Set time-out per structure in seconds; W0 means unlimited

       •   WMnumber: Set time-out per structure in milliseconds (int); WM0 means unlimited

       •   LargeMolecules: Treat molecules up to 32766 atoms (experimental)

       •   WarnOnEmptyStructure: Warn and produce empty InChI for empty structure

       •   Polymers: Allow processing of polymers (experimental)

       •   Polymers105: Allow processing of polymers (experimental, legacy mode of v. 1.05)

       •   FoldCRU: Fold polymer CRU if inner repeats occur

       •   NoFrameShift: Disable polymer CRU frame shift

       •   NoEdits: Disable polymer CRU frame shift and folding

       •   NPZz: Allow non-polymer-related Zz atoms (pseudo element placeholders)

       •   SAtZz: Allow stereo at atoms connected to Zz(default: disabled)

       •   Key: Generate InChIKey

       •   XHash1: Generate hash extension (to 256 bits) for 1st block of InChIKey

       •   XHash2: Generate hash extension (to 256 bits) for 2nd block of InChIKey

       Conversion

       •   InChI2Struct: Test mode: Mol/SDfile → InChI → Structure → (InChI+AuxInfo)

       •   InChI2InChI: Convert Convert InChI string(s) into InChI string(s)

                                            12/06/2024                              INCHI_MAIN(1)