Hello everyone,
After VFVS, I’ve got the top 50,000 compounds and they are They are stored in a folder called dockingsposes, but how to creat meta-tranches files by using this dockingsposes file.
Here are the two commands to get the dockingsposes file :
head -n 50000 …/…/ranking/qvina02_rigid_site1/firstposes.all.minindex.sorted.clean > compounds
I would recommend to create your custom library manually. From the paper and the VirtualFlow version of the REAL, one can see the format/hierarchy of the library on all levels.
Using commands like tar and mkdir, you could create our own custom library, which should not be difficult. You can use a single metatranche and even a single tranche, since your library is so small. That’s the way I usually do it as well when preparing smaller custom libraries for stage 2 rescreenings.