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using a *.smi file which contains smiles strings but no names causes an inelegant error.
benzene.smi =
c1ccccc1
> rd_filters filter --in benzene.smi --prefix foo
> using 8 cores
> Using aler…
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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…
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## 🐛 Bug
The y values in the datasets loaded from deepchem vs the y values in the AWS CSV files are different.
They also differ depending on how the data is loaded (index split or random split) w…
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Is there any specific format requirement for prediction tsv?
I am able to run the predict function when I use the tsv within the repository.
I am getting error when I tried to predict on a file I …
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### Summary
We need to implement unit tests for the different components within Ersilia to make sure our pipelines are robust and we are able to push with confidence.
Due to the [work](https://…
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So, I am trying to use Mordred to get all the features (1875) of my molecules. The Mordred package fails on 3D features given just SMILEs. For the columns of the 3D features, Mordred gives (missing 3D…
ky66 updated
5 months ago
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Hi,
Using the "Download random molecules" from cartblanche22, I think I found an issue with the formatting of stereochemistry of smiles strings. When downloading some compounds, you can found an erro…
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Hello, thank you for your model, I am doing research work and I would like to know how to generate only valid SMILES strings using your model, could you provide this code, if possible, I will be very …
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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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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…