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See code below to reproduce. [This PR](https://github.com/jensengroup/xyz2mol/pull/25) from the original xyz2mol code solved this issue, at the expense of long runtimes.
Here's a few more SMILES s…
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https://arxiv.org/abs/1703.07076
> Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES str…
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The following SMILES strings represent 16-membered rings, each containing two E-configured double bonds:
1.) O=C(O[C@@H](C)C(/C=C/1)=O)/C=C/[C@@H](O)[C@H](C)OC(C[C@H](C)OC1=O)=O
2.) O=C(O[C@@H](C)…
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### System Info
- `transformers` version: 4.42.4
- Platform: Linux-5.15.0-101-generic-x86_64-with-glibc2.35
- Python version: 3.10.13
- Huggingface_hub version: 0.24.0
- Safetensors version: 0.4.…
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Add Wasabi to Global-Chem with the following Papers:
Read these papers:
1.) Kang, J.-H. et al. Wasabia japonica is a potential functional food to prevent colitis via inhibiting the NF-κB signaling…
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Hi everyone,
The updated SDF files have been posted to the ELN (http://malaria.ourexperiment.org/uri/438). I have tried to use Knime to convert the SMILES strings to compound structures so that the t…
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Hi
I'm wondering if anyone has demoed or thought about ways in which kekule.js might be integrated with Jupyter notebooks?
I have put together a binderhub container with a range of chemistry rel…
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Hi, I'm using the message passing component from the chemprop library to generate embeddings for graphs and then would like to use base torch code to experiment with.
Here is an example of what I'm…
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Two researchers, @KlementineJBS and @animarfavi are in the process of synthesising the compounds below. We hope to have them completed by the end of 2023.
![2023 Researcher targets for GitHub](htt…
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Hi! I am trying to generate molecules based on MTOR and MEK1 as written in the Github repo, but I am missing the `ligand_smiles.txt` for both protein, as stated in the `scoring_definition.csv`. Are bo…