InChI format (inchi) — Open Babel v2.3.0 documentation

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# 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

## Write Options

> 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 auxilliary information
`l` | display InChI log 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. These can be combined, e.g. `/nochg/noiso`
`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

## Comments

Truncation parameters used with `-xT`:

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

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