InChI

Calculates InChI strings for molecules in the input data table.

Options

InChI Executable

Path to the InChI command line executable available from:
www.iupac.org
If blank the environment variable INCHI is used.

Molecule Field

Field containing the molecules

Mobile H Perception

FixedH OFF: fix all H atoms = disallow H migration; f layer added

Do not add H according to usual valences

DoNotAddH ON : consider that all H are explicit = PUBCHEM compatible

Disable Aggressive (De)protonation

NoADP Recommended to leave turned OFF

Include Stereo

SNon OFF: omits stereo layer ON : choose below type of stereo information to include

Narrow end of wedge points to stereocenter

NEWPS ON : stereobond affects only the atom pointed to by the wedge, STRONGLY RECOMMENDED AS DEFAULT OFF: interprets BOTH ends of a wedge bond as stereocenter, STRONGLY DEPRECATE

Include Bonds to Metal

RecMet if applicable r layer added

Generate InChI Keys

InChI Keys will be produced instead Standard InChI strings.

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Summary

Displays Runtime Information;

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