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docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
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Add support for .smi file as input molecules to DockOpt #18

Open ianscottknight opened 1 year ago

ianscottknight commented 1 year ago

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.

ianscottknight commented 1 year ago

+1'd by @jir322

This will be crucial to wider adoption of pydock3, especially outside the lab.

ianscottknight commented 1 year ago

@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).