IUPAC/NIST molecular identifier
| 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 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.
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 |
| /sp3 | ignore sp3 stereochemistry |
| /noEZ | ignore E/Z steroeochemistry |
| /nochg | ignore charge and protonation |
| /noiso | ignore isotopes |