GuliGuli-Boom

Python Dependencies

2

Your work is truly impressive! We're currently learning from it and building upon your foundation. Is it possible to configure an environment using a newer Python version, such as Python==3.10?...

这篇工作相当精彩，有一些问题想请教 我尝试运行api_for_multisetp.py 目标SMILES：CC(CC1=CC=C2OCOC2=C1)NCC(O)C1=CC=C(O)C(O)=C1 默认参数：expansion_topk=500，iterations=10 但是并没有得到理想的路径 日志的最后是： [('CC(=O)Oc1cc(C(O)CN(C(=O)c2ccccc2)C(C)Cc2ccc3c(c2)OCO3)ccc1OS(C)(=O)=O', 13.081154823303223, ['LGM|Select Leaving Group with Index 154 and Energy 12.65', 'IT|Initial Energy:24.02', 'RCP|Add Bonds: between 34 and 35 with Bond Type 1.0 and...