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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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Looks like the bot had trouble retrieving `conda-forge-pinning` when trying to make a NumPy 2 migration PR for `rdkit`
Here is the error taken from the ([bot CI job]( https://github.com/regro/cf-sc…
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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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**Description:**
The following code to generate conformers using `datamol` works fine with RDKit version `2022.09.5`, but fails with RDKit version `2024.03.1`. This inconsistency might be due to chan…
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Waiting for:
- [ ] RDKit 2024.03.4 (pypi)
- [ ] ChemProp (which is also waiting for RDKit)
TODOs:
- [ ] update requirements
- [ ] rdkit >= 2024.03.4
- [ ] chemprop >= xxx
- [ ] fi…
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## Environment Information
Open Babel version: 3.1.0
## Expected Behavior
I expected and assumed that by generating partial charges using the Gasteiger method for a specific conformation …
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I thanks the authors for making their Jupyter notebooks available through open source. Following the specified steps, beginning
with Phase 0; importing relevant libraries, I am getting the same error…
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Assess different features that can be generated from RDkit.
For example, convert the SMILES to morgan fingerprint as features, and then use a simple neural network to perform prediction. Assess th…
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# RDKit blog - Some thoughts on the performance of the RDKit cartridge
Data, hints, and even a bit of ranting
[https://greglandrum.github.io/rdkit-blog/posts/2020-01-21-some-thoughts-on-cartridge-pe…
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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…