Energy Evaluation of Single Mutant Homology Models
Project description
Energy Evaluation of Single Mutant Homology Models:
Installation and Dependencies:
- Install:
pip install EESMHM
- Download Modeller: https://salilab.org/modeller/download_installation.html
- for Conda enviroment:
conda config --add channels salilab
conda install modeller
-
Download EVoEF (https://github.com/tommyhuangthu/EvoEF).
-
Download foldx (https://foldxsuite.crg.eu/).
-
Add Evoef and foldx executable path to $PATH.
Configuration File:
The config.txt is used to guide the mutagensis and is organzied in three columns:
3 letter amino acid
residue number
comma seprated list of amino acids to mutate to or * for all
If config.txt is empty you will be prompted to select from the interface positions.
Command line Arguments:
-pdb
: RCSB PDB id, if not provided you will be prompted to select one. If it is is in the input/ folder it will be used. Otherwise it will be downloaded from the RCSB.-qc
: Query chain to mutate.-ic
: partner chain.
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