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Because of the RDKit version 2020.03.3 used in KinFragLib, a warning is showing up
`:219: RuntimeWarning: to-Python converter for boost::shared_ptr already registered; second conversion method ignore…
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**Describe the bug**
I applied the rdMolStandardize.NormalizeInPlace method to an odd but valid 5-membered heterocycle and got a non-kekulizable molecule.
**To Reproduce**
```
from rdkit import …
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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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check that it does not impact the distribution matching property
cf. atom typing schemes in molenc's rdkit_wrapper.py
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# RDKit blog - The problem(s) with scaffold splits, part 1
I get a bit ranty… again.
[https://greglandrum.github.io/rdkit-blog/posts/2024-05-31-scaffold-splits-and-murcko-scaffolds1.html](https://gr…
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**Describe the bug**
In this symmetric example molecule, the achiral atom number 6 is marked as chiral in the latest RDKit version, v2023.09.1.
In previous RDKit versions (e.g. v2023.03.1) it was …
apahl updated
2 weeks ago
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**Describe the bug**
Tautomer enumeration appears to not always go to completion when `RemoveSp3Stereo` is disabled.
_[Edit: or maybe when there's any stereochemistry at all that's not being ignore…
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https://github.com/IUPAC-InChI/InChI/blob/7cb718ffe999945fddfe43acb0cd4920ad302f67/INCHI-1-TEST/pyproject.toml#L8
https://github.com/kuelumbus/rdkit-pypi/issues/102
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Let's do an RDKIT based example that shows the process of using SageWorks for rapid prototyping.
References:
- https://www.kaggle.com/code/vladislavkisin/tutorial-ml-in-chemistry-research-rdkit-mo…
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**Describe the bug**
I'm playing a bit with USPTO .CDX files and I'm using Indigo to parse the files to later write them to CXSMILES.
RDKit fails to read millions of them with this error: `impro…