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**Description of the problem:**
So, this might be totally on me since I have found `pooch` only today. I want to download a data file from a public github repository (not mine) and decompress it. T…
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In the tutorial it mentions this but where exactly is `data/test_multi_colours.py`?
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# Open Grant Proposal: `LabDAO + Bacalhau Core Integration`
**Name of Project:** LabDAO + Bacalhau Core Integration
Full [grant proposal writeup available here](https://docs.google.com/document/…
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Hi,
I find an unexpected bug while matching substructure.
mol_smiles = 'CC1(C)OB(c2ccc(OCc3ccc4ccccc4n3)cc2)OC1(C)C'
subs_smiles = 'CB1OC(C)(C)C(C)(C)O1'
mol = Chem.MolFromSmiles(m…
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**Describe the bug**
I have a collection of simple XGB Classifier models that operate on morgan fingerprints. In some cases, the module `GetSimilarityMapForModel` returns the following error:
```…
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Hello,
When I try to run the example, I get the error:
`AttributeError: 'Client' object has no attribute 'ctab23D'`
Is there a way to calculate the 3D molecule structure ?
Thanks,
Alex
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**Configuration:**
- RDKit Version: latest from conda
- Operating system: linux Manjaro
- Python version (if relevant): 3.8
- Are you using conda? yes
- If you are using conda, which channel did …
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As discussed by emails currently the code requires the sanitization of the loaded molecules. This is necessary and used in different part of the current code (mainly in the mcs.py file). So far the co…
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I have been following the instruction in the README in order to install RDKit on MacOS Catalina (10.15.7) with Homebrew 3.1.8. I have Python 3.9.4.
`brew tap rdkit/rdkit` worked normally, but `brew i…
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