0 ×

Chemical Fingerprint

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

The fingerprints encode the topological connection between atoms of the chemical graph. Though such encoding loses information, still it preserves enough to allow fast comparisons of chemical structures without their direct structural comparison but instead involving their topological fingerprints.

Options

Fingerprint length: The number of bits in the bit string.
Maximum pattern length: The maximum length of atoms in the linear paths that are considered during the fragmentation of the molecule.
Bits to be set for patterns: After detecting a pattern, some bits of the bit string are set to "1". The number of bits used to code patterns is constant.
Structure column: The structure column.

Input Ports

: Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

: Output table that contains Chemical Fingerprint descriptors.

Best Friends (Incoming)

Advanced MolConverter (13 %) Streamable
SDF Reader (13 %)
Column Rename (11 %) Streamable
Column Filter (8 %) Streamable
Java IF (Table) (8 %)
Show all 23 recommendations

Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature 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.