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Hi,
I was wondering why the latest versions of rdkit such as 2024.03.6 and 2024.09.1b1 which are already released
https://github.com/rdkit/rdkit/releases, are not yet available in pypi pip insta…
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### Comment:
When you go to the conda-forge/rdkit page at anaconda.org (https://anaconda.org/conda-forge/rdkit) the most recent version displayed for the RDKit is "Release_2017_09":
![image](https…
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RDKit has an API for this so should be reasonably straightforward
https://www.rdkit.org/docs/source/rdkit.Chem.inchi.html
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### Solution to issue cannot be found in the documentation.
- [X] I checked the documentation.
### Issue
Here's a demonstration of the problem:
```
(rdkit_distbug) glandrum@stoat:/tmp$ grep INTER…
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Hi,
not sure if that was already observed somewhere else, but I just recently stumbled over these warning:
```
[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WA…
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### Solution to issue cannot be found in the documentation.
- [x] I checked the documentation.
### Issue
As the title says. "Library/share/RDKit" directory seems to be missing? This includes Docs, …
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Replace mordred and rdkit fingerprints with scikit-fingerpints and enable other fingerprints from the package. Aim to remove rdkit and mordred install.
Dev in: https://github.com/Hrovatin/baybe/tre…
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Thanks for your work on roshambo! Has anyone managed to get roshambo working in a docker image? Here is my attempt:
Dockerfile:
```
FROM mambaorg/micromamba:1.5.9 as micromamba
FROM nvidia/cud…
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# RDKit blog - Calculating the SA_Score and NP_Score descriptors
How to use Python code from the RDKit Contrib directory.
[https://greglandrum.github.io/rdkit-blog/posts/2023-12-01-using_sascore_and…
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### Summary
All Ersilia models have associated metadata which users often find useful to view quickly while working with these models. At present this can be achieved in a couple of different ways,…