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### Virtual library cleaning: Removing Boc-, Fmoc-, and tbutyl ester- protecting groups from molecule libraries.
The Python script [deprotect.py](https://github.com/user-attachments/files/1750667…
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RDkit.js is a JavaScript library for rendering molecule structures in the browser:
https://github.com/rdkit/rdkit-js
Graph analysts in the healthcare domain can benefit signifcantly from rendered …
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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…
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I could not have imagine the time waste to install everything !
Too much version problem. Conda is an awfull overhead ?
Why not a docker image ?
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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…
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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…
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# Assessing Interpretable Models | Practical Cheminformatics
Understanding and comparing the rationale behind machine learning model predictions
[https://patwalters.github.io/practicalcheminformatic…
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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
3 years ago
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Started this: https://social.edu.nl/@egonw/112622424594782225
egonw updated
5 months ago
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Hi,
I would like to follow the NAMD tutorial https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/md-simulation-namd/tutorial.html and it mentions that NAM…