NAME

       inchi_main - InChI library call example

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

       Output

       ·   AuxNone: Omit auxiliary information (default: Include)

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

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

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

       ·   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)

       ·   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)

       Generation

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

       ·   WarnOnEmptyStructure: Warn and produce empty InChI for empty structure

       ·   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

                                            09/16/2021                              INCHI_MAIN(1)