Open ianscottknight opened 1 year ago
+1'd by @jir322
This will be crucial to wider adoption of pydock3, especially outside the lab.
@btingle affirms that an API is in the works that will allow .smi --> .db2 building using TLDR credentials. Therefore, pydock3 users will need TLDR credentials in order to use .smi as input to DockOpt. Should be loaded from env var(s).
It would be highly desirable to incorporate the building of .db2 files from .smi files (i.e., "3D building") into DockOpt, so as to automate even more of the docking process.
@khtang17 and @btingle are apparently the experts on 3D building.