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Chemical Fingerprint
StreamableChemAxon/Infocom JChem Extensions version 4.0.0.v192100 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
Output Ports
Best Friends (Incoming)
- Java IF (Table) (20 %)
- Advanced MolConverter (10 %) Streamable
- MolImporter (10 %) Streamable
- MarvinSketch (10 %)
- Column Filter (10 %) Streamable
- GroupBy (10 %)
- SDF Reader (10 %)
- Single Selection (10 %)
- RDKit Count-Based Fingerprint (10 %) Streamable
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Best Friends (Outgoing)
- Distance Matrix Calculate (17 %)
- Generate Pairwise Matrix (8 %)
- BCUT (8 %) Streamable
- Elemental Analysis (8 %) Streamable
- Pharmacophore Fingerprint (8 %) Streamable
- Similarity Calculator (8 %)
- PNGs to Binary Objects (8 %)
- Create Bit Vector (8 %)
- Column Filter (8 %) Streamable
- Reference Row Splitter (8 %)
- RDKit Diversity Picker (8 %)
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Installation
To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:
KNIME 4.1
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