affinity_info_complete.pkl 中的vina值

CMACH508 / KGDiff

Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance

MIT License

28 stars 2 forks source link

Open xxrelax opened 3 weeks ago

xxrelax commented 3 weeks ago

您好，感谢您出色的工作。请问您在affinity_info_complete.pkl文件中的vina值是通过calc_vina()函数进行计算的吗？

BL-Lac149597870 commented 6 days ago

affinity_info_complete.pkl文件中的vina值是由autodock vina计算得到的，而非calc_vina函数，谢谢~