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DeprecatedMOE Extensions for KNIME version by Chemical Computing Group ULC.

Calculates InChI strings for molecules in the input data table.


InChI Executable
Path to the InChI command line executable available from:
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.

Input Ports


Output Ports



Displays Runtime Information;

Best Friends (Incoming)

Best Friends (Outgoing)


To use this node in KNIME, install MOE Extensions for KNIME from the following update site:


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