mims-harvard/TDC

About dock:How long does the preparation phase of adding gasteiger charges to peptide take?

viko-3 opened this issue · 2 comments

viko-3 commented

Thanks to the authors for their excellent work.

image

Is it normal to go on for a long time at this step?

do you mean to download the oracle? download oracle does not take too much time. or do you mean docking a ligand? docking a ligand requires a couple of minutes mostly, the time also relies on the size of the ligand you dock.

viko-3 commented

do you mean to download the oracle? download oracle does not take too much time. or do you mean docking a ligand? docking a ligand requires a couple of minutes mostly, the time also relies on the size of the ligand you dock.

On the screenshot I provided, I'm just loading the oracal provided in the documentation for dock a ligand. but it still stuck at this step.
And, if I use my own protein pdb file to initialize the oracle, it still keep this situation.