search

docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
Other
11 stars 3 forks source link

Blaster programs which are Python scripts are run via external system calls #11

Closed ianscottknight closed 1 year ago

ianscottknight commented 1 year ago

Blaster programs which are Python scripts are run via external system calls. This results in a dependence on the specific keyword / Python path used to performs the system call. E.g., "python .py"

This will cause DockOpt / Blastermaster to break for systems where the keyword / path is unrecognized. The solution is to integrate these scripts into the package itself.

ianscottknight commented 1 year ago

All .py files in pydock3/blastermaster/programs/thinspheres/ should be scrutinized in the process of solving this.

E.g., @jir322 says that trim_sph() in close_sph.py should use a different check for deleting redundant spheres.