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When inputting this SMILES string: [NH-][C@H]1C[C@H](NC(OC(C)(C)C)=O)C1
The webtool returns this error: Prediction ERROR! Please submit an issue on GitHub with ID: ffbade4b0a82ef44195598db220bf988…
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**Steps to Reproduce**
1. Go to Molecules mode
2. Load from file: [Two nucleotides.zip](https://github.com/user-attachments/files/16041155/Two.nucleotides.zip)
OR manually create the following conf…
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Hey again,
I think I've encountered a bug with the Convert module (or I might be overlooking a crucial bit of code). Converting from a BioSimSpace / Sire mol to an rdmol via BSS.Convert.toRDKit() a…
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This display is great but I have a couple of queries:
Occasionally the label is not displayed at the chiral centre
In one case there is a mismatch between the ChEMBL chirality label vers…
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I'm wondering if anyone can help me with this but SMILE strings with stereochemistry seem to be not processable in this model. These strings include ones with "/" "\" or "@"
Thank you
Joshua
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I am working from the InChI Web Demo (https://iupac-inchi.github.io/InChI-Web-Demo/), and I originally found this issue when creating InChI using rdkit in Python, and the same occurs when I try to gen…
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I recently found Helium and it looks very useful, especially with its SMIRKS support.
However, in using the Python interface, it looks like stereochemistry isn't supported:
```
>>> smiles = Smiles()…
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Depiction of undefined stereochemistry e.g. crossed bonds or squiggly lines would be great.
As discussed here with @DavidACosgrove :
https://sourceforge.net/p/rdkit/mailman/message/37132591/
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I am no expert in IUPAC naming, but for the following name:
(1S,2R,4s)-1,2,4-TRIMETHYLCYCLOPENTANE
I get following error:
Failed to assign CIP stereochemistry, this indicates a bug in OPSIN or a …
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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…