dptech-corp
问题请教
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？
