0 ×

InChI

DeprecatedMOE Extensions for KNIME version 2.4.4.20210128 by Chemical Computing Group ULC.

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.

Input Ports

Icon
Molecules

Output Ports

Icon
InChIs

Views

Summary
Displays Runtime Information;

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.3

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.