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Fusion of protein sequence and structural information, using denoising pre-training network for protein engineering (zero-shot).

License: MIT License

Python 99.14% Shell 0.86%
directed-evolution graph-neural-networks mutant-prediction protein protein-engineering protein-structure zero-shot

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protssn's Issues

get_node_features函数中二面角phi计算好像不对

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。
image

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。

mean_attr.pt是怎么来的

您好,我想了解一下文件src\utils\dataset_utils里面的dataset_argument_、NormalizeProtein以及get_stat函数,尤其是后面两个。里面提到了一个mean_attr.pt 文件。我想知道的是这个文件是怎么来的呢?不同的dataset用的是一样的吗?可以帮忙解释一下吗?
谢谢!

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