chem
Topic | Replies | Views | Activity | |
---|---|---|---|---|
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… |
![]() ![]() ![]() ![]() ![]() |
15 | 2599 | February 7, 2023 |
Structure Cleanup |
![]() ![]() |
2 | 18 | March 14, 2023 |
Chemical Space fails on Extended SMILES |
![]() ![]() |
5 | 32 | March 14, 2023 |
Scaffold Tree Error |
![]() ![]() |
1 | 19 | March 11, 2023 |
Total charge of compounds |
![]() ![]() ![]() |
4 | 40 | March 9, 2023 |
Chem - Descriptors fail on sparse dataset |
![]() ![]() |
1 | 23 | March 1, 2023 |
Where is cLogP? |
![]() ![]() ![]() ![]() |
8 | 79 | December 16, 2022 |
Butina Clustering Times Out |
![]() ![]() |
1 | 51 | November 24, 2022 |
Chem|Descriptors errors out |
![]() ![]() |
2 | 77 | November 15, 2022 |
Curate Chem structures |
![]() ![]() |
1 | 153 | February 16, 2022 |
RDKit WebAssembly
|
![]() ![]() |
3 | 767 | January 20, 2021 |
Horizontal scrolling omits cell borders |
![]() ![]() ![]() ![]() |
10 | 373 | December 8, 2020 |
Automatic detection of columns with molecules |
![]() |
0 | 220 | December 1, 2020 |