INCHI_MAIN

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