deepmodeling / deepmodeling/Uni-Mol
问题请教
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Description
您好,我在使用命令:
df = pd.read_csv(csv_file)
smiles1_list = df['Smiles#1'].tolist()
smiles2_list = df['Smiles#2'].tolist()
clf = UniMolRepr(data_type='molecule')
repr1 = np.array(clf.get_repr(smiles1_list)['cls_repr'])
repr2 = np.array(clf.get_repr(smiles2_list)['cls_repr'])
得到unimol分子描述符的时候,输出结果中先后有这样的信息:
2024-12-14 19:45:11 | unimol_tools\data\conformer.py | 126 | INFO | Uni-Mol Tools | Succeeded in generating conformers for 97.44% of molecules.
2024-12-14 19:45:11 | unimol_tools\data\conformer.py | 128 | INFO | Uni-Mol Tools | Succeeded in generating 3d conformers for 95.86% of molecules.
2024-12-14 19:45:35 | unimol_tools\data\conformer.py | 126 | INFO | Uni-Mol Tools | Succeeded in generating conformers for 100.00% of molecules.
2024-12-14 19:45:36 | unimol_tools\data\conformer.py | 128 | INFO | Uni-Mol Tools | Succeeded in generating 3d conformers for 100.00% of molecules.
这里的意思是分子1的构象没有找到,而不是没有生成unimol分子描述符是吗?
该如何找出是哪个分子的这个信息缺失了呢?
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