Metadata-Version: 2.1
Name: EESMHM
Version: 0.1
Summary: Energy Evaluation of Single Mutant Homology Models
Home-page: https://github.com/eved1018/EESMHM
Author: Evan Edelstein
Author-email: edelsteinevan@gmail.com
License: MIT
Description: ### Energy Evaluation of Single Mutant Homology Models:
        <Br>
        
        
        ### Installation and Dependencies:
        1. Install:
        ```sh
           pip install EESMHM
        ```
        2. Download Modeller: https://salilab.org/modeller/download_installation.html
            * for Conda enviroment:
        ```sh 
                conda config --add channels salilab
                conda install modeller
        ```
        3. Download EVoEF (https://github.com/tommyhuangthu/EvoEF).
        
        4. Download foldx (https://foldxsuite.crg.eu/).
        
        5. 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:
        1) `3 letter amino acid` 
        2) `residue number`
        3) `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.
        
Platform: UNKNOWN
Description-Content-Type: text/markdown
