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Hur gjorde vi med compounds? Får jag tillbaka de som Måns specificerar eller de som du plockar fram automatiskt?
Hur som helst fick jag reda på vad Måns gör med compounds i sitt program. Bland annat …
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Since data has come back on the first batch of N-alkyl tricyclics made by @P-Rayner and his lab indicating only weak antifungal effects compared to the NEU/Curaxin type compounds, I feel like we need …
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Hi, I'm trying to run the command: polygon generate \
--model_path ../data/pretrained_vae_model.pt \
--scoring_definition scoring_definition.csv \
--max_len 100 \
--n_epochs 200 \
…
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Dear authur,
I used your demo run on my dataset, but the result made me confused, because i got negative predicted values.
how is this possible.
![image](https://github.com/user-attachments/asset…
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24th Sept 2024: chair: UCL, minute taker: ErasmusMC
Will be 8 a.m. UK/5 PM Sydney - [timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=9&day=24&hour=7&min=0&sec=0&…
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1st expansion:
![image](https://github.com/StructuralGenomicsConsortium/CNP12-Nsp15-TAMU/assets/147162201/1eb947b6-707c-45fa-8609-521a96849bc1)
Da confirmed that RA-0010874 is not assay interferin…
qxsml updated
3 weeks ago
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@jrelliottoh @mostafa-razavi I am about to begin investigating other compounds to see how general our results are for MBAR/PCFR. I want to make sure that I am sampling the ITIC state points that you …
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Hi,
Thanks for the great work. I am using DynamicBind to screen 2000 compounds. What result should I used for the ranking of compounds? I have the `affinity` in affinity_prediction.csv, `Iddt `and…
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## Protocol
to be updated
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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…