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Stack:
```
return self.predict_loop.run() [18/37619]
File "/home/lior/mambaforge/envs/boltz/lib/pytho…
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### What would you like to be added?
Is it possible to render a structure inside a dataview query?
Instead of showing the smiles string for each result returned, display the structure instead.
I do…
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@GemmaTuron in this point you are suggesting to improve the documentation available as a help in each function or you are referring to the generation of documentation in GitBook?
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**Is your feature request related to a problem? Please describe.**
A zero-width space (`\u200b`) in a SMILES string causes RDKit to truncate the molecule without an error:
```python
>>> from open…
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- RDKit Version: 2020.03.3
- Operating system: Windows 10
- Are you using conda? Yes
Hello! I try to get random SMILES for a molecule but faced the issue. And this problem occurs only in case o…
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```
from qcio.models.structure import Structure
structures = Structure.from_smiles("COCO.CC", force_field="MMFF94")
with open("/home/jdep/debug.xyz",'w+') as f:
f.write(structures.to_xyz(…
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Hello,
how can I create a `VisualGraphDatasets` from a Pandas Dataframe containing smiles strings and a target?
Best, Kai
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**Configuration:**
- RDKit Version: '2020.03.1'
- Operating system: Mac
- Python version (if relevant): 3.7
- Are you using conda? Yes
- If you are using conda, which channel did you instal…
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Ryan's latest A71EV2A upload (July 10th 2024 on staging) includes four covalent fragments: x1775, x1776, x1778, x1779 that are not showing as covalently bound to the Cys110 protein residue.
@boriskov…
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It would just be really nice if the fp-idx tools retained the same index number as their original SMILES input. I've ran into a problem where the index of skipped SMILES strings is ignored, which con…