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**Describe the error**
The following code crashes on ARM macs with the most recent two osx-arm64 rdkit packages (`2024.09.1` and `2024.03.6`).
The older `2024.03.5` osx-arm64 package runs this …
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# RDKit blog - Searching with generic groups
Using generics to get more specific
[https://greglandrum.github.io/rdkit-blog/posts/2022-04-05-searching-with-generic-groups.html](https://greglandrum.gi…
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Hi Kyle, thanks so much for putting this togther. I have encounterd a "Depreciation warning: please use MorganGenerator." as a repeated error message when running the local python version.
I think …
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One of the changes we made to the RDKit for the upcoming 2024.09.1 release (in [PR 7491](https://github.com/rdkit/rdkit/pull/7491)) was to remove the chemically unreasonable valence state of 7 for P a…
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Start from the antibiotic prediction paper and see whether we can reproduce a similar approach of building a prediction model using chemoprop, and then add features extracted from RDkit from all molec…
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I've been trying to build coot 1.1.07 on Debian GNU/Linux 12
(bookworm) and have run into problems.
The first problem is Python. It appears to need Python 3 but is
looking for the python executa…
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Generating 3d fingerprints from rdkit mol object each time results in a single line message like Generated fingerprint for X. I tried different ways to disable the message but withou success. Any guid…
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**Describe the bug**
There might have been some code refactoring implicating the (former?) Standardizer module.
But, a script that was relying on it has not been updated.
**To Reproduce**
```bas…
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Add RDKit descriptors calculated from SMILES generated from peptide sequence.
- [x] Calculate SMILES for sequence column.
- [ ] Use RDKit on calculated SMILES to get descriptors.
- [ ] Add "Pepti…
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I have activated my environment and it contains rdkit:
```
conda activate dalkeCourse
conda list
```
which indicates that I have installed rdkit:
```
rdkit 2018.09.1 p…