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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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Hello, I've checked the documentation, but I haven't found any method that transforms mol to smiles, only smiles to mol.
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Not necessary, automatically show "filling" state upon assignee = current user
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Hi ChEBI team,
based on https://github.com/ebi-chebi/ChEBI/issues/4364 I decided to run some queries on ubergraph to check for more potential duplicates. I've spot checked a few terms from the quer…
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**Describe the bug**
I'm trying to create a custom dataset for Grakel:
```
def smiles_to_grakel_graphs(smiles_list: list[str]) -> list[grakel.Graph]:
"""
Transforms list of SMILES strings…
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https://sentry.slack.com/archives/C04MDUBCPHU/p1713389307029369 for context
TLDR
The UI shows a file (`test_smiles.py` from the tutorial) with coverage but the UI does not.
![image](ht…
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Our SMILES-based setup pipeline will fail if the stereochemistry is not specified for molecules with chiral atoms or bonds. We should probably either:
* Require users specify molecules with certain s…
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**Describe the bug**
some metals (and metalloids) do not accept dative bonds.
When attempting to construct them, None is returned instead of an RDMol instance.
This is not a SMILES parsing problem…
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**Describe the bug**
This is a minor issue, but fixing it now will help avoid problems with future versions of Pandas.
**To Reproduce**
Execute in Jupyter:
```Python
import platform
import p…
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**Describe the bug**
The SMILES generated from the molblock for CHEMBL4080644 cannot be sanitized:
```
In [2]: chembl4080644 = """
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000…