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**Describe the bug**
I have experienced crashes with some of the XXXInPlace() functions in multithreaded version. When a single function failes it correctly logs the error:
```
from rdkit import C…
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Describe the bug
I originally had RDKit version 2022.9.3, but recently updated to version 2024.03.4. Soon after, I noticed a discrepancy in the output of the same code:
```python
from rdkit.Chem …
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Hi, I have the following problem.
I want to create a simulation in which, in addition to the protein structure, there are several different small ligands. For this purpose, to assign them a force fie…
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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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# npm i @rdkit/rdkit, future directions
Preparing [slides](https://docs.google.com/presentation/d/1PeFYr8eW7n9n0UpVlaxBr_QLfU3A4UFRelbnil3EVj8/edit?usp=sharing) for [RDKit UGM 2023](https://github…
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Although we typically serialize `GufeTokenizable`s to `dict`, `keyed_dict`, or `KeyedChain` forms turned to JSON, it can also be convenient to pickle these objects in certain cases. When using `multip…
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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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# RDKit blog - Descriptor calculation tutorial
This will eventually be in the docs
[https://greglandrum.github.io/rdkit-blog/posts/2022-12-23-descriptor-tutorial.html](https://greglandrum.github.io/…
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Thank you for sharing your amazing work.
While running the command `pip install git+https://github.com/bp-kelley/descriptastorus`, I met errors:
ERROR: Could not find a version that satisfies the …
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Hi Guys,
im in the midst of downloading the software. Im currently on windows but using WSL with Ubuntu.
I have got ADFR working (fact checked with prepare_receptor) and vina1.2.5 is installed but …