View to display 3D depictions of molecular structures. The input table needs to contain a column containing either CDK or SDF values. The structures also need to have 3D coordinates attached. (Due to problems with the 3D generation in the CDK libraries the coordinates must be available in the input file, for instance must be contained in the SDF file.)
This node uses the JMol library as rendering engine.
Popular Predecessors
- k-Means4 %
Row Filter (deprecated)4 %- GroupBy4 %
- CDK to Molecule3 %
Scorer3 %- 3D D-Similarity3 %
- RDKit Open 3D Alignment3 %
- RDKit To Molecule3 %
- Tautomer Generator2 %
- Column Filter2 %
- 3D RMSD2 %
- RDKit From Molecule2 %
- Structure Sketcher2 %
- XLogP2 %
- RDKit Generate Coords2 %
- OpenBabel2 %
- RDKit Canon SMILES2 %
- RDKit Optimize Geometry2 %
- CSV Reader2 %
- AutoDock Vina2 %
- MolConverter1 %
- Molecule Type Cast1 %
Excel Reader (XLS)1 %- Molecule to CDK1 %
- 3D Coordinates1 %
- RDKit Add Hs1 %
- Hierarchical Clustering1 %
- Rank1 %
- Tile View (JavaScript)1 %
- Concatenate1 %
Column Appender1 %Joiner1 %- Sorter1 %
- SDF Reader1 %
File Reader< 1 %- 3D D-Moments< 1 %
- Generate 2D Coordinates< 1 %
- File Reader< 1 %
CSV Reader< 1 %- Column Resorter< 1 %
- Smiles Directory Reader< 1 %
- Table View (JavaScript)< 1 %
- RDKit Add Conformers< 1 %
- RDKit Interactive Table< 1 %
- RDKit RMSD Filter< 1 %
- Advanced MolConverter< 1 %
- PCA< 1 %
- Lipinski's Rule-of-Five< 1 %
- CIR< 1 %
- MarvinSketch< 1 %
Loop End< 1 %K Nearest Neighbor< 1 %- Denormalizer< 1 %
- Partitioning< 1 %
- SDF Extractor< 1 %
- Molfile Reader< 1 %
Excel Reader (XLS)< 1 %- Image Cropper< 1 %
Python Script (1⇒2)< 1 %- Molecular Properties< 1 %
- Fingerprints< 1 %
- Frequency Domain Features (FDF)< 1 %
- Align to Inertial Principal Axes< 1 %
- ChemSpider< 1 %
- Pareto Ranking< 1 %
PCA Compute< 1 %- Cross Joiner< 1 %
- RowID< 1 %
- Row Sampling< 1 %
- Renderer to Image< 1 %
- Rule-based Row Filter< 1 %
- Color Manager< 1 %
- Visualization Property Extractor< 1 %
- Mol2 Reader< 1 %
- Fingerprint Bayesian Learner< 1 %
- 3D Scatter Plot (Plotly)< 1 %
- Scatter Plot (JavaScript)< 1 %
Python Script (1⇒1)< 1 %- Atom Signatures< 1 %
- 2D Coordinates< 1 %
- 3D WHIM< 1 %
- RDKit Descriptor Calculation< 1 %
RDKit Functional Group Filter< 1 %- RDKit Molecule Substructure Filter< 1 %
- RDKit Molecule Fragmenter< 1 %
RDKit Structure Normalizer< 1 %- Group Loop Start< 1 %
- Interactive HiLite Collector< 1 %
- Nominal Value Row Splitter< 1 %
Row Splitter (deprecated)< 1 %- Joiner< 1 %
Column Rename< 1 %- Ungroup< 1 %
- Line Plot (Plotly)< 1 %
- External Tool< 1 %
- Line Plot (JavaScript)< 1 %
- RDKit Diversity Picker< 1 %
- RDKit Fingerprint< 1 %
- RDKit Two Component Reaction< 1 %
Views
- 3D View
- Select any structure in the table view at the top and see the 3D representation at the bottom. The bottom view may be empty if the structure being selected does not carry 3D coordinate information.
Workflows
Links
- No links available
Developers
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