Creates a new columns containing the RMSD distances between different conformers (required 3D coordinates). The computations are based of the CDK toolkit. At the moment two types of RMSD calculations are possible. One based on the alignment using the Kabsch algorithm and the other based on the isomorphic alignment of the molecular structure and using the global geometry.
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Popular Predecessors
- SDF Reader10 %
- 3D Coordinates10 %
- Concatenate7 %
- Molecule to CDK6 %
- Group Loop Start6 %
- RDKit RMSD Filter6 %
- 3D D-Similarity4 %
Joiner3 %- Hydrogen Manipulator3 %
- MolConverter3 %
- GroupBy3 %
- RDKit Add Conformers3 %
- RDKit Remove Hs3 %
Row Splitter (deprecated)1 %Row Filter (deprecated)1 %- Mol2 Reader1 %
- Tautomer Generator1 %
- Atom Replacer1 %
CSV Reader1 %Loop End1 %Column Appender1 %- Column Rename (Regex)1 %
- Cross Joiner1 %
- Column Filter1 %
- Molfile Reader1 %
- Math Formula1 %
- 3D D-Moments1 %
- 3D WHIM1 %
- 3D RMSD1 %
- RDKit Molecule Fragmenter1 %
- RDKit Open 3D Alignment1 %
- PDB Reader1 %
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