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Generates a pairwise similarity or distance matrix using binary or scaled fingerprints from two sets of molecules.
If the first set is composed of only one probe molecule the result of the calculation is a table containing the similarities of this molecule and the library in the second set.
Backend implementation
$SCHRODINGER/utilities/canvasFPGencanvasFPGen is used to generate the fingerprints for the input molecules.
$SCHRODINGER/utilities/canvasFPMatrix
canvasFPMatrix generates the pairwise similarity or distance matrix from the fingerprints from canvasFPGen.
Options
Popular Predecessors
- Molecule Reader (to MAE)8 %
- String-to-Type7 %
- SDF Reader7 %
- Convert Bitvector to FingerPrint4 %
- Unique Title Check4 %
- Row Filter4 %
- Similarity Search4 %
- RDKit Fingerprint4 %
- Generate Unique Smiles3 %
- Molecule-to-MAE3 %
- Canvas Fingerprint Generation3 %
- Smiles Reader3 %
- Column Merger3 %
- RDKit Diversity Picker3 %
- Canvas Molecular Descriptors2 %
File Reader2 %- RDKit Find Murcko Scaffolds2 %
- Convert Fingerprint to Table2 %
- Chunk Loop Start2 %
- Hierarchical Clustering Report2 %
- SD Format Checker2 %
Stereoizer2 %- Fingerprint Similarity2 %
- Column Filter1 %
- Duplicate Remover1 %
- Rule-based Row Filter1 %
- RDKit Substructure Filter1 %
- Ligfilter1 %
Extract Date&Time Fields1 %- RDKit Canon SMILES1 %
- Duplicate Filter< 1 %
Variable Loop End< 1 %- Concatenate< 1 %
- Column Resorter< 1 %
- Partitioning< 1 %
- RowID< 1 %
- Sorter< 1 %
- Counter Generation< 1 %
- Maestro Molecular Properties< 1 %
- Substructure Search< 1 %
- Generate Pairwise Matrix< 1 %
- Group MAE< 1 %
- Set Molecule Title< 1 %
- Uniquify IDs< 1 %
CSV Reader< 1 %Table Reader< 1 %Generic Loop Start< 1 %- Nominal Value Row Splitter< 1 %
- Row Splitter< 1 %
- GroupBy< 1 %
Joiner< 1 %Column Rename< 1 %- Row Sampling< 1 %
- Rule-based Row Splitter< 1 %
- Molecule Type Cast< 1 %
- Distance Matrix Calculate< 1 %
- OpenBabel< 1 %
- Fingerprints< 1 %
- RDKit Add Hs< 1 %
- 3D Coordinates Generator< 1 %
- Dissimilarity Selection (from Matrix)< 1 %
- Generate Pairwise Matrix (2 Inputs)< 1 %
- Similarity Matrix (from Molecules)< 1 %
- Create Bit Vector< 1 %
Cell Replacer< 1 %- Duplicate Row Filter< 1 %
- Table Manipulator< 1 %
- Column Splitter< 1 %
- RDKit Interactive Table< 1 %
- RDKit From Molecule< 1 %
Views
- Std output/error of FPGen 1
- Std output/error of FPGen 1
- Std output/error of FPGen 2
- Std output/error of FPGen 2
- Std output/error of FPMatrix
- Std output/error of FPMatrix
Workflows
Database analysis 1KNIME Hub- Database analysis 1KNIME Hub
- Database analysis 1KNIME Hub
- Database analysis 1-2KNIME Hub
- Database analysis 1-2KNIME Hub
- Show all 22 workflows
Links
- No links available
Developers
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