Pearl

How to get fingerprint description？

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Hello, if I just want to get the fingerprint descriptor, should I modify "MaSIF_site.py"?Corresponding to fig.1d MaSIF-geometric deep learning in the paper

some questions about " compute_iface"

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Hello，@FreyrS .Could you answer the following two questions for me?Thank you in advance. ① In "01-pdb_extract_and_triangulate.py",what are the functions oflines 90-110? ② What is the meaning of d >= 2.0?Can...

Hello, while pre training for toxcast, I output train_ The loss is as follows: ``` 1: - inf 2: Nan 3: Nan 4: Nan 5: Nan 6: Nan 7: Nan...

Hello, your work is very good. I have two issues with the implementation of the model and am not sure if my understanding is correct. If I directly use the...

Hello, I have a question about Jensen-Shannon divergence.When calculating JSD, do we calculate the distance between all atoms or only those with bonds.