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**Describe the bug**
Maximal common substructures are smaller than expected when taking stereochemistry into account.
**To Reproduce**
```
from rdkit.Chem.rdmolfiles import MolFromSmiles, MolFro…
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I hit this while working on the failed test in https://github.com/rdkit/rdkit/pull/7426:
```python3
from rdkit import Chem
atropTestFile = '../Code/GraphMol/FileParsers/test_data/atropisomers/R…
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InChIKEY is already exportable and I'm curious if the SMILES information for a compound could also be queried/exported in the MS/MS results. Retention time prediction software RETIP requires both InCh…
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When comparing SMILES in dbpedia with the SMILES in Wikipedia I noticed that all of the ones I looked at seem to be truncated. It looks as if this happens at the first appearance of a ( character. For…
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Hello!
When I predict kcat of some E.coli reactions, it says my SMILES are out of the range of atoms like this.
For example, CC1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c…
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I'm encountering a CUDA out of memory error while running reinforcement learning (RL) using the mol2mol_similarity model on a SageMaker **ml.g5.xlarge** instance (**24GB GPU memory**). The RL process …
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Hi,
Thank you for sharing this code, it is really nice job. I was trying to train a model according to datasets in /data/logp06. I performed 100 epochs training process but the loss values didn't d…
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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…
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Hello,
Thank you for your nice job. I performed the MoLeR used your example successfully. When I used the sample parameter and the decoded with scaffolds, the sampled molecules are not like my s…
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Hello, Karl
I hope this message finds you well. I am currently exploring the GPT2 Zinc 87m model you've made available and am very interested in fine-tuning it for a specific application in my rese…