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I'm trying to make a pipeline in python that will make use of MGL Tools as part of the process.
I'm trying to:
(A) Model mutations in a protein
(B) Energy minimize the protein
(A and B in schrodinger).
(C) Prepare the protein in MGL Tools (to add gasteiger charges)
(D) Dock ligands to the mutated proteins using Autodock Vina.
So far, I've managed (A) and (B).
But for C, I'm trying to use the code you have from this tutorial, where you install the conda package of MGLTools in your conda envrionment.
I was able to do that.
However, when I try to run a job on the cluster (PBS Pro), I'm not able to access my conda environment that I created.
Therefore, I can't run the python scripts from MGL Tools.
Any thoughts/ advice?
Regards
Jeremy Burgess
The text was updated successfully, but these errors were encountered:
Hello!
Thanks for making the tutorials available!
I'm trying to make a pipeline in python that will make use of MGL Tools as part of the process.
I'm trying to:
(A) Model mutations in a protein
(B) Energy minimize the protein
(A and B in schrodinger).
(C) Prepare the protein in MGL Tools (to add gasteiger charges)
(D) Dock ligands to the mutated proteins using Autodock Vina.
So far, I've managed (A) and (B).
But for C, I'm trying to use the code you have from this tutorial, where you install the conda package of MGLTools in your conda envrionment.
I was able to do that.
However, when I try to run a job on the cluster (PBS Pro), I'm not able to access my conda environment that I created.
Therefore, I can't run the python scripts from MGL Tools.
Any thoughts/ advice?
Regards
Jeremy Burgess
The text was updated successfully, but these errors were encountered: