Convert Maestro format to canonicalized(unique) SMILES
Backend implementation
$SCHRODINGER/utilities/structconvert
Options
Popular Successors
Joiner7 %- RDKit Canon SMILES7 %
- CSV Writer5 %
- Column Filter5 %
- RDKit From Molecule4 %
- Joiner4 %
- Extract Properties3 %
- Molecule Type Cast3 %
- Row Filter3 %
- Sorter2 %
- Duplicate Row Filter2 %
- Column Splitter2 %
- RDKit Descriptor Calculation2 %
- Renderer to Image2 %
- Smiles Directory Writer2 %
- Lookup and Add Columns2 %
CSV Writer2 %Column Appender2 %Protein Preparation Wizard2 %- MolConverter2 %
- GroupBy2 %
- Speedy SMILES Charge Count2 %
- RowID2 %
- Jaguar Minimization2 %
- Python Script (legacy)2 %
- Molecule Writer (from MAE)1 %
- MarvinView1 %
- String Manipulation1 %
- KNIME-Maestro Connector1 %
- Row Splitter1 %
- Molecule-to-MAE< 1 %
- REOS Filter< 1 %
- Set Molecule Title< 1 %
- Advanced MolConverter< 1 %
- Reference Row Filter< 1 %
- Glide Sort Results< 1 %
- Fingerprints< 1 %
- RDKit Molecule Highlighting< 1 %
- Canvas Fingerprint Generation< 1 %
- LigPrep< 1 %
- MAE-to-SD< 1 %
- Extract Atom/bond Properties< 1 %
- Table Viewer< 1 %
- Type< 1 %
- Reference Fragments to MMPs< 1 %
- 2D/3D Scatterplot< 1 %
- Chunk Loop Start< 1 %
- Parallel Chunk End< 1 %
- Element Filter< 1 %
- RDKit Interactive Table< 1 %
- CIR< 1 %
- Maestro Molecular Properties< 1 %
- Substructure Search< 1 %
- Glide Ligand Docking< 1 %
- MAE-to-Mol2< 1 %
- Set MAE Properties< 1 %
- String-to-Type< 1 %
- Speedy SMILES Strip Stereochemistry< 1 %
- R-group Decomposition< 1 %
Cell Splitter< 1 %- Column Resorter< 1 %
- Partitioning< 1 %
Column Rename< 1 %- Row Sampling< 1 %
- OpenBabel< 1 %
- Molecule to CDK< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit Fingerprint< 1 %
- Export to LiveDesign< 1 %
- Generate Unique Smiles< 1 %
- Aqueous Solubility< 1 %
- Concatenate< 1 %
- Cell Splitter< 1 %
- Column Appender< 1 %
- Constant Value Column< 1 %
Excel Writer (XLS)< 1 %- Table View (JavaScript)< 1 %
- RDKit Diversity Picker< 1 %
Views
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Workflows
Binding Pose MetadynamicsKNIME Hub- Binding Pose MetadynamicsKNIME Hub
- Binding pose strainKNIME Hub
- Binding site shape clusteringKNIME Hub
- Binding site shape clusteringKNIME Hub
- Show all 89 workflows
Links
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Developers
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