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 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

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

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