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**Describe the bug**
RDKit fails to build correctly in UCRT64 environment of MSYS2 due to incompatible `FindNumPy.cmake` and many linker errors (undefined references to RDKit functions, Boost, standa…
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There's quite a [large number](https://github.com/search?q=org%3Aconda-forge+rdkit+path%3Arecipe%2Fmeta.yaml&type=code&p=1) of packages depending on `rdkit`; even moreso given that `rdkit` [contains](…
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There is an error when using splito with `rdkit=2024.3.4`. `nBits` is not an argument for `rdFingerprintGenerator.GetMorganGenerator`, however it is used as the default argument for initalizing`GetMor…
tsa87 updated
1 month ago
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I tried to install DeepBioisostere as below:
```
git clone https://github.com/Hwoo-Kim/DeepBioisostere.git
cd DeepBioisostere/
conda create -n DeepBioisostere python=3.9.11
conda activate Dee…
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I successfully built RDKit using the instructions in [this repo's README](https://github.com/ntBre/rdkit-rs?tab=readme-ov-file#obtaining-rdkit):
```
git clone --depth 1 https://github.com/rdkit/rd…
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Hi,
I'm working with a dataset containing SMILES strings of various ligands, and I want to calculate partial charges for each of them using either the Gasteiger or AM1BCC method.
Here is the Pyt…
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# RDKit blog - Understanding conformer generation failures
Getting more information when the conformer generation doesn’t work
[https://greglandrum.github.io/rdkit-blog/posts/2023-05-17-understandin…
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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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delinker_utils/sascorer.py is calling a module of RDKit that was removed in Release_2024.03.1
See change log: https://github.com/rdkit/rdkit/blob/master/ReleaseNotes.md#code-removed-in-this-release-1…
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Since this recipe pins to old rdkit versions, it will conflict with any newer package versions, as migrations generally only happen for the newest packages. For example, rdkit with boost 1.82 is only …