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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32 | 5764 | July 30, 2025 |
| Rendering reaction smarts and change multiple column properties at once from GUI |
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4 | 20 | August 26, 2025 |
| Functionality expansion requrest for SDF download |
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8 | 56 | June 23, 2025 |
| Autodock result viewer for showing interaction between protein and ligand |
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4 | 38 | June 4, 2025 |
| Configuring ChemDraw Sketcher |
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1 | 214 | July 1, 2024 |
| Matched Molecular Pairs |
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2 | 258 | June 20, 2024 |
| R-group analysis |
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3 | 333 | January 30, 2024 |
| Enamine Lookup |
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3 | 400 | June 21, 2023 |
| Chem|Descriptors errors out |
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5 | 478 | June 17, 2023 |
| Structure Cleanup |
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2 | 338 | March 14, 2023 |
| Chemical Space fails on Extended SMILES |
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5 | 427 | March 14, 2023 |
| Scaffold Tree Error |
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1 | 457 | March 11, 2023 |
| Total charge of compounds |
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4 | 428 | March 9, 2023 |
| Chem - Descriptors fail on sparse dataset |
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1 | 336 | March 1, 2023 |
| Where is cLogP? |
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8 | 827 | December 16, 2022 |
| Butina Clustering Times Out |
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1 | 360 | November 24, 2022 |
| Curate Chem structures |
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1 | 488 | February 16, 2022 |
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RDKit WebAssembly
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3 | 2093 | January 20, 2021 |
| Horizontal scrolling omits cell borders |
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10 | 786 | December 8, 2020 |
| Automatic detection of columns with molecules |
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0 | 464 | December 1, 2020 |