Calculates the best RMSD value for different conformers of the same RDKit molecules and filters them based on a threshold value. To know which conformers belong together a reference column is used. It must contain unique keys for each conformer molecule group. Otherwise the result is undefined.
Options
Popular Predecessors
- Sorter12 %
- RDKit Add Conformers9 %
- SDF Reader8 %
- RDKit Optimize Geometry8 %
- 3D RMSD6 %
- Molecule Type Cast6 %
- RDKit From Molecule5 %
- Concatenate4 %
- Group Loop Start4 %
- Mol2 Reader3 %
- RDKit Diversity Picker3 %
- Atom Replacer3 %
- Align to Inertial Principal Axes2 %
- RDKit Count-Based Fingerprint2 %
- RDKit Calculate Charges2 %
- RDKit RMSD Filter2 %
- Column Filter1 %
- Row Filter1 %
Column Rename1 %- RDKit Generate Coords1 %
- RDKit Open 3D Alignment1 %
- RDKit To Molecule1 %
- RDKit Remove Hs1 %
- SDF Reader1 %
Concatenate (Optional in)1 %- Constant Value Column1 %
- Parallel Chunk End1 %
- DL4J Feedforward Predictor (Regression) (legacy)1 %
- RDKit Add Hs1 %
- RDKit Kekulizer1 %
- RDKit Find Murcko Scaffolds1 %
- RDKit Fingerprint1 %
- Speedy SMILES Convert to Scaffold1 %
- Regex Split1 %
Views
- This node has no views
Workflows
Conf_RMSD_Cleaner_Multi_setsKNIME Hub- Low energy conformers and PMIKNIME Forum
- PMI Plotting ExampleKNIME Hub
Links
- No links available
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.