chem
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Cheminformatics updates
This is the root topic for discussing cheminformatics, including the features of our Chem package. The Chem package provides first-class cheminformatics support for the Datagrok platform. See it in action on YouTube. Gi… |
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34 | 6216 | February 9, 2026 |
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Suggest new func to Hierarchical Clustering
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6 | 57 | February 3, 2026 |
| Rendering reaction smarts and change multiple column properties at once from GUI |
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7 | 82 | December 3, 2025 |
| Functionality expansion requrest for SDF download |
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12 | 134 | September 11, 2025 |
| Autodock result viewer for showing interaction between protein and ligand |
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4 | 97 | June 4, 2025 |
| Configuring ChemDraw Sketcher |
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1 | 227 | July 1, 2024 |
| Matched Molecular Pairs |
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2 | 287 | June 20, 2024 |
| R-group analysis |
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3 | 369 | January 30, 2024 |
| Enamine Lookup |
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3 | 423 | June 21, 2023 |
| Chem|Descriptors errors out |
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5 | 503 | June 17, 2023 |
| Structure Cleanup |
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2 | 347 | March 14, 2023 |
| Chemical Space fails on Extended SMILES |
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5 | 451 | March 14, 2023 |
| Scaffold Tree Error |
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1 | 473 | March 11, 2023 |
| Total charge of compounds |
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4 | 450 | March 9, 2023 |
| Chem - Descriptors fail on sparse dataset |
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1 | 374 | March 1, 2023 |
| Where is cLogP? |
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8 | 900 | December 16, 2022 |
| Butina Clustering Times Out |
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1 | 375 | November 24, 2022 |
| Curate Chem structures |
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1 | 520 | February 16, 2022 |
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RDKit WebAssembly
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3 | 2176 | January 20, 2021 |
| Horizontal scrolling omits cell borders |
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10 | 821 | December 8, 2020 |
| Automatic detection of columns with molecules |
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0 | 493 | December 1, 2020 |