Metadata-Version: 1.0
Name: Intercaat
Version: 1.7
Summary: This program uses a PDB file to identify the residues present in the interface between a query chain and an interacting chain(s)
Home-page: https://gitlab.com/fiserlab.org/intercaat
Author: Steve Grudman
Author-email: steven.grudman@einsteinmed.edu
License: MIT
Description: NAME
        INTERCAAT (Interface Contact definition with Adaptable Atom Types software)
        
        SYNOPSIS
        This program uses a PDB file to identify the residues present in the interface 
        between a query chain and an interacting chain(s)
        
        PRE-REQUISITES
        1. Python 3.8 or newer is required.
        2. Numpy is required
        3. Qhull is recommended since it is much faster. Qhull can be downloaded from here: http://www.qhull.org/download/.
        4. If you wish not to use Qhull, the Python package pyHull is used instead.
        
        TEST
        We included a sample PDB and the expected results from running the test commands below:
        intercaat -pdb 1cph.pdb -qc B -ic A 
        intercaat -pdb 1cph.pdb -qc A,6,7,8,9 -ic B -di no -cc no -sr 1.7 
        
        CONFIGURATION
        For ease of use the program is set to run with Python implementation as a default.
        To run with qhull, you must set "run_python_version = no" and specify the "qvoronoi_path" and
        "qhull_path" path to run the qvoronoi executable in the intercaat_config.ini file.
        
        HELP
        The help function for INTERCAAT can be displayed by typing either intercaat or intercaat -h into 
        your terminal. After doing so, instructions for how to run this program along with an 
        example for each switch will be shown.
        
        OUTPUT
        The main output of this program displays every atomic interaction between the query chain 
        and the interacting chain(s), the distance between the interacting atoms, and the assigned 
        atom classes. The compatibility matrix, if displayed, shows each interface residue in the 
        query chain and its corresponding quantity of atomic interactions.
        
        REFERENCE
        INTERCAAT: identifying interface residues be-tween macromolecules
        
        AUTHORS
        Steven Grudman	steven.grudman@einsteinmed.org
        Eduardo Fajardo	eduardo@fiserlab.org
        Andras Fiser    andras.fiser@einsteinmed.org
        
        
Platform: UNKNOWN
