| INCHI-1(1) | INCHI-1(1) |
NAME¶
inchi-1 - inchi-1 executable
SYNOPSIS¶
inchi-1 inputFile [outputFile [logFile [problemFile]]] [-option[ -option...]] inchi-1 inputFiles... -AMI [-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
•AMI: Allow multiple input files (wildcards
supported)
•AMIOutStd: Write output to stdout (in AMI
mode)
•AMILogStd: Write log to stderr (in AMI
mode)
•AMIPrbNone: Suppress creation of problem files
(in AMI mode)
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
•OutErrInChI: On fail, print empty InChI (default:
nothing)
•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: Convert InChI string(s) to
structure(s) in InChI aux.info format
•InChI2InChI: Convert Convert InChI string(s) into
InChI string(s)
| 01/17/2025 |