| INCHI_MAIN(1) | INCHI_MAIN(1) |
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
| 09/18/2022 |