chem
Topic | Replies | Views | Activity | |
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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… |
31 | 3941 | April 15, 2024 | |
R-group analysis | 3 | 92 | January 30, 2024 | |
Enamine Lookup | 3 | 172 | June 21, 2023 | |
Chem|Descriptors errors out | 5 | 300 | June 17, 2023 | |
Structure Cleanup | 2 | 188 | March 14, 2023 | |
Chemical Space fails on Extended SMILES | 5 | 250 | March 14, 2023 | |
Scaffold Tree Error | 1 | 276 | March 11, 2023 | |
Total charge of compounds | 4 | 229 | March 9, 2023 | |
Chem - Descriptors fail on sparse dataset | 1 | 162 | March 1, 2023 | |
Where is cLogP? | 8 | 379 | December 16, 2022 | |
Butina Clustering Times Out | 1 | 224 | November 24, 2022 | |
Curate Chem structures | 1 | 321 | February 16, 2022 | |
RDKit WebAssembly
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3 | 1349 | January 20, 2021 | |
Horizontal scrolling omits cell borders | 10 | 553 | December 8, 2020 | |
Automatic detection of columns with molecules | 0 | 345 | December 1, 2020 |