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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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sets random seed for matching spheres perturbation by md5 hash of res… #9

Closed ianscottknight closed 2 years ago

ianscottknight commented 2 years ago

…ultant file name such that each resultant perturbed file's state is persistent across dockopt run() calls (assuming that dockopt_config.yaml is not edited between calls; this assumption will hold until it is reconsidered upon implementation of beam search as parameter search algorithm)