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### Summary
Some (or all of) the REINVENT models in the Ersilia Model Hub have an unconventional output in JSON format, mainly because there is an `outcome` header in the `service.py` file. We need t…
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I have encountered a problem with the way the software interprets the structure of a bicyclic molecule, leading to incorrect results in the output. Specifically, the molecule in question consists of a…
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hello, I have run this code
```
import rdkit
import rdkit.Chem
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
with open("./ringinfo.txt","w") as f1:
for i in range(2,5):
…
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Hi there, thank you for the great JAX implementation of DimeNet!
I wanted to ask if there are any more in-depth tutorials for using this repository with additional data. I have molecules in the for…
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[IKK_refine.csv](https://github.com/user-attachments/files/17958867/IKK_refine.csv)
I am trying my best to execute this tool. i am trying to build my model using my data. Whenever i use tutorial da…
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After discussing at the [October 2024](https://github.com/OpenSourceMycetoma/Monthly-zoom-meetings/issues/27) meeting, I've been looking through the MMV boxes for benzoxazole structures so that @Andre…
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Thanks for sharing codes of MGraphDTA. I have successfully trained a model, but encountered a small problem. I don't know how to implement input a molecule smiles and a protein sequence, and then rece…
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As of v2.5.0, OPSIN outputs kekulized SMILES (`benzene` is translated to `C1=CC=CC=C1`). If the information about the ring aromaticity is known to OPSIN, output of aromatic SMILES (`benzene` translate…
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MolScribe does not give a correct SMILES when a molecule is highlighted.
E.g.,
If a molecule is highlighted,
I get an incorrect SMILES:
```
NC(S)=C1C(C2=CC=CC(C(F)(F)F)=C2)=C2=C34(=C=CC5=C6C=3C…
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SMILES_200Features.csv file not able to find in project