Closed chrisjurich closed 1 year ago
Thank you, Chris! Great changes! So many great new features! In terms of changes:
Have made all the necessary changes requested. In addition, I changed the API of PyMolInterface
so that session
is the first argument when present.
This PR has three main components which are listed below:
RosettaInterface()
A simple implementation of Rosetta within the EnzyHTP package. Currently offers support for
rosetta_scripts
in a generic manner with specified protocolsPyMolInterface()
to only usepymol2
and have a session-based approach.Updated
PyMolInterface()
so that it has a default session (attributeself.session_
) which it uses by default for each function. If the user chooses, they can create a session from the functionPyMolInterface.new_session()
such that each function uses the state available in the session object. ThePyMolInterface()
also checks ifpymol2
is in the current environment and errors/exists if it is not.EnvironmentManageer()
Using the
importlib
python module, EnzyHTP now looks for whether python modules exist in their environment. Each<Package>Interface()
can now see if any modules are missing.As before, the documentation for much of this code is in progress. Will be updated in a major commit some day.