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关于get_pocket.py,是否提取口袋的包含相互作用 #16

@JiangLab2020

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@JiangLab2020

我用get_pocket.py生成的口袋信息只包含了底物与口袋的信息,但不包含它们的相互作用信息,当我分析从您的zenodo下载的口袋时,发现它们都包含相互作用信息。请问,不包含相互作用信息,作为输入,会影响最终的结果吗?
我用get_pocket.py生成的口袋是这样的
(<rdkit.Chem.rdchem.Mol object at 0x7b5b89184a90>, <rdkit.Chem.rdchem.Mol object at 0x7b5b891849f0>)
或者是这样的
(<rdkit.Chem.rdchem.Mol object at 0x7826fff79a90>, <rdkit.Chem.rdchem.Mol object at 0x7826fff799f0>, [], [])

下载的口袋是这样的
(<rdkit.Chem.rdchem.Mol object at 0x76c5657c4a40>, <rdkit.Chem.rdchem.Mol object at 0x76c5657c49a0>, [(5, 306), (24, 63), (36, 333), (1, 328), (16, 37), (1, 251), (26, 71), (12, 133), (3, 423), (1, 320), (19, 399), (7, 315), (36, 228), (34, 226), (27, 394), (1, 259), (5, 263), (33, 300), (26, 66), (10, 110), (5, 111), (9, 143)], ['Hydrophobic', 'Hydrophobic', 'Anionic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'Anionic', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'PiStacking', 'Hydrophobic', 'Hydrophobic', 'Hydrophobic', 'PiStacking', 'Hydrophobic'])

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