YANG SHAOYI

Hi @zas97 , The results will first be recorded in the output sdf file, and secondly, the table output by the terminal is output in order according to the size...

I'm fixing this problem recently.

Hi @NiBoyang can you show me your CUDA version? Uni-Dock need your CUDA version >=11.8.

Hi @YumizSui In https://github.com/dptech-corp/Uni-Dock/pull/77, We have updated the gpu memory allocation mechanism, which can now better automatically allocate batch sizes, you are welcome to try the new version.

Hi @tom832 Thank you for your feedback. Can you try such an instruction ``` unidock --receptor ./receptor.pdbqt --ligand_index ./index.txt --center_x -26.346 --center_y -25.7025 --center_z 31.2255 --size_x 30 --size_y 30 --size_z...

> Hi I have run unidock before using the run_dock.py script, it successfully ran. But it has not been running since after that. I have checked the path of unidock...

@majumderS We have updated the code. You can try again. If it still fails, is it convenient to provide the failed source file?

Hi @xavierchee there may be some problems with the format of the SDF file. If possible, you can show the content of an SDF file.

@xavierchee @kailash-acog Your SDF file is missing the torsion information ”No fragment info, using rigid docking“ Please use this command: https://github.com/dptech-corp/Uni-Dock/blob/83c5b9fd115e0906780330b0be9b0359a2173ecf/unidock_tools/README.md?plain=1#L45

We appreciate your insightful suggestion. Optimizing this aspect of the design is indeed among our current priorities, and we are committed to implementing further refinements in the future to ensure...