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get_node_features函数中二面角phi计算好像不对 #1

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imSeaton opened this issue Dec 28, 2023 · 1 comment

imSeaton commented Dec 28, 2023

你好呀，看起来src.dataset.mutant_dataset.py 中第318行angles[i, 0] = dihedral(c_coords[i], n_coords[i], c_alpha_coords[i], n_coords[i+1])不对。

感觉正确的计算方式应该是 C(i-1)-N(i)-Cα(i)-C(i)，可以参考西湖大学反转结构算法PIFold的结构特征编码方式（应该更高效）。不过既然这两都是角度特征且不涉及精确的原子坐标计算，对最终结果的影响应该不大。

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tyang816 commented Dec 28, 2023

谢谢~
其实ProtSSN这里没有用到这些手工特征了，不过非常感谢你的建议，我会再去研读一下PIFold

Repository owner deleted a comment from BhavyClover

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