Closed MachineGUN001 closed 1 year ago
Hello,
These scripts do not require --anchors parameter to be specified. However, if you don't specify anchors you need to make sure that you use the model that was trained without anchors. In case of pocket conditioning, there is such a model.
Hope it help!
Best regards Ilia
hi, Llia,
thanks for your kind explanation. I'll give a try to do the modification as you mentioned. this issue will be closed.
Best,
Sh-Y
hi,
if using
generate_with_protein.py
orgenerate_with_pocket.py
method, the para --anchors is necessary. however, In order to take into account the diversity of compounds generated, is there any approach that takes into account the combination and limitation of pockets but doesn't limit the location of the anchors for the fragment links?many many thanks,
Sh-Y