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Affinity prediction via a complex structure? #1
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Hi, Thank you for your interest in this work! Sure, I will clean up the binding affinity prediction related code and model checkpoints in the next few weeks. I will get back to you as soon as I'm done. Sorry for the long wait. |
Hello, thank you for your work! Is there any update regarding the same? It would be of great help. |
Hi, sorry for the late response. I have updated the binding affinity prediction code just now. You can check Binding Affinity Prediction -- Inference part to predict affinity via a complex structure. |
Hi. Thanks, but I am facing this issue when I run the inference model:
Any idea how to resolve this? |
It should be the rdkit version problem. In the expected rdkit version (2022.03), there are 8 hybridization types in total: |
Thanks! Downgrading rdkit fixed the issue! |
Hi @guanjq , I am not able to replicate the results by re-training the EGNN model . However While using the pre-trained model I am able to replicate the results of I tried to keep the all the hyper-parameters and datasets( My current results on the test set shared are Any Idea what might me going wrong in re-training? |
thanks for the share of this amazing work, and I wanna know that is there a way to predict the affinity via a complex structure?
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