-
Hi All,
We have set CODECOV_TOKEN under repository secret. and for some reason whatever we are trying the upload is not working.
yml file: https://github.com/Steinbeck-Lab/cheminformatics-microser…
-
Started this: https://social.edu.nl/@egonw/112622424594782225
egonw updated
2 weeks ago
-
Here are the discussion topics suggested for this year's workshop. We will cycle through them throughout the week:
- Trajectories
- Collections + providing data for training ML potentials
- Prope…
-
Currently we have two forks of this repository for namespaces:
* https://github.com/Materials-Consortia/namespace-cheminformatics
* https://github.com/Materials-Consortia/optimade-stability-namespac…
-
This is post regarding linking molecules using Difflinker and RDkit
https://practicalcheminformatics.blogspot.com/2024/05/generative-molecular-design-isnt-as.html
https://github.com/PatWalters/pra…
-
Datagrok uses [RDKit minimal lib](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib) for cheminformatics related calculations. Minimal lib is limited to a subset of features presented in [RDK…
-
Hi guys!
My colleagues prepared a table with some new cheminformatics terms which might be interesting to have in EDAM.
Could you have a look and consider integrating them?
Thanks!
[EDAM_CHEMINF_n…
-
Add Chapter(s) on cheminformations;
- Reticulate package for `rdkit`
- `webchem` package to get pubchem info etc.
- talk about chemical identifiers
- differences in databases
- making c…
-
Info here:
https://jcheminf.biomedcentral.com/submission-guidelines/preparing-your-manuscript/software
From a very interesting thread
https://twitter.com/egonwillighagen/status/1372552771459760129…
cderv updated
2 years ago
-
# Assessing Interpretable Models | Practical Cheminformatics
Understanding and comparing the rationale behind machine learning model predictions
[https://patwalters.github.io/practicalcheminformatic…