ADL: AutoDockTools / MGLTools Compatability with Mac OS 11?

Michel Sanner sanner at scripps.edu
Mon Dec 21 17:09:24 PST 2020


Hello François

I do like the idea however, MGLTools is a  large collection of Python packages dome developed in my lab and some developed by others, some pure Python (easy) and some with C and C++ extensions. Building a functional version of MGLtols requires a compatible set of these packages (and not all packages are using the same version on all platforms because of platform-dependent bugs in third party packages). So it is quite challenging to get to work from source.
Years ago I tried it and I ended up spending more time answering questions from people asking about how to build it than I could afford.
All source code was available under our public CVS repository. When we switched to GIT we did not go through the pain of maintaining a public version as access to our CVS server was quasi-inexistant.
I’ll be happy to put the source of the C and C++ extensions on GitHub  if there is enough interest that I feel it is worth my time. It is just more work, and work for which we get relatively few brownie points as we are mainly funded to do research.

-Michel

From: <autodock-bounces at scripps.edu> on behalf of Francois Berenger <mlists at ligand.eu>
Reply-To: "autodock at scripps.edu" <autodock at scripps.edu>
Date: Monday, December 21, 2020 at 4:57 PM
To: "autodock at scripps.edu" <autodock at scripps.edu>
Subject: Re: ADL: AutoDockTools / MGLTools Compatability with Mac OS 11?

Bonjour,

Vous devriez mettre le code sur github,
pour attirer des contributeurs externes.

Actuellemnt, on peut telecharger le code de Vina,
mais on dirait que c'est de "l'open-source behind closed walls".

Cdt,
F.

On 22/12/2020 02:01, Michel Sanner wrote:
Dear Bret

We have been looking into this but so far do not have a working
version. Sadly, due to budgets cuts on our grants we have lost our
programmer so at the current time I have not ETA for such a port. The
only workaround I can think of is to run it in a virtual machine with
Mac OS 10.13 (high Sierra or earlier).

-Michel

From: <autodock-bounces at scripps.edu<mailto:autodock-bounces at scripps.edu>> on behalf of Bret Wallace
<Bret.Wallace at symberix.com<mailto:Bret.Wallace at symberix.com>>
Reply-To: "autodock at scripps.edu<mailto:autodock at scripps.edu>" <autodock at scripps.edu<mailto:autodock at scripps.edu>>
Date: Monday, December 21, 2020 at 6:26 AM
To: "autodock at scripps.edu<mailto:autodock at scripps.edu>" <autodock at scripps.edu<mailto:autodock at scripps.edu>>
Subject: ADL: AutoDockTools / MGLTools Compatability with Mac OS 11?

I was wondering when ADT / MGLTools will be updated to be
compatibility with Mac OS 11 and higher? Until then, does anybody know
of any work-arounds?

Thanks,

Bret


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