InChI format (inchi)¶

IUPAC/NIST molecular identifier

Read Options¶

`-X <Option string>`
	List of InChI options
`-n`	molecule name follows InChI on same line
`-a`	add InChI string to molecule name

Standard InChI is written unless certain InChI options are used

`-K`	output InChIKey only
`-t`	add molecule name after InChI
`-w`	ignore less important warnings These are: ‘Omitted undefined stereo’ ‘Charges were rearranged’ ‘Proton(s) added/removed’ ‘Metal was disconnected’
`-a`	output auxiliary information
`-l`	display InChI log
`-r`	recalculate InChI; normally an input InChI is reused
`-s`	recalculate wedge and hash bonds(2D structures only) Uniqueness options (see also `--unique` and `--sort` which are more versatile)
`-u`	output only unique molecules
`-U`	output only unique molecules and sort them
`-e`	compare first molecule to others This can also be done with InChICompare format: babel first.smi second.mol third.cml -ok
`-T <param>`	truncate InChI according to various parameters See below for possible truncation parameters.
`-X <Option string>`
	Additional InChI options See InChI documentation. These options should be space delimited in a single quoted string. Structure perception (compatible with stdInChI): `NEWPSOFF`, `DoNotAddH`, `SNon` Stereo interpretation (produces non-standard InChI): `SRel`, `SRac`, `SUCF`, `ChiralFlagON`, `ChiralFlagOFF` InChI creation options (produces non-standard InChI): `SUU`, `SLUUD`, `FixedH`, `RecMet`, `KET`, `15T` The following options are for convenience, e.g. `-xF` but produce non-standard InChI.
`-F`	include fixed hydrogen layer
`-M`	include bonds to metal

Truncation parameters used with -xT:

`/formula`	formula only
`/connect`	formula and connectivity only
`/nostereo`	ignore E/Z and sp3 stereochemistry
`/nosp3`	ignore sp3 stereochemistry
`/noEZ`	ignore E/Z steroeochemistry
`/nochg`	ignore charge and protonation
`/noiso`	ignore isotopes

Note that these can also be combined, e.g. /nochg/noiso