Metadata-Version: 2.1
Name: meeko
Version: 0.1.dev3
Summary: Python package for preparing small molecule for docking
Home-page: https://github.com/ccsb-scripps/meeko
Author: Stefano Forli
Author-email: forli@scripps.edu
License: Apache-2.0
Description: # Meeko
        
        [![License](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://opensource.org/licenses/Apache-2.0)
        [![PyPI version fury.io](https://img.shields.io/badge/version-0.1-green.svg)](https://pypi.python.org/pypi/ansicolortags/)
        
        The Python package meeko is a new type of package developped and maintained by the Forli lab also at the [Center for Computational Structural Biology (CCSB)](https://ccsb.scripps.edu). It provides tools covering other docking aspects not handled by the ADFR software suite. This package provides addtionnal tools for the following docking protocols:
        
        * Hydrated docking
        * Macrocycles
        
        
        ## Prerequisites
        
        You need, at a minimum (requirements):
        * Python (>=3.5)
        * Numpy
        * Openbabel (>=3)
        
        ## Installation (from source)
        
        ```bash
        $ git clone https://github.com/ccsb-scripps/Meeko
        $ cd Meeko
        $ python setup.py build install
        ```
        
        ## Quick tutorial
        
        ```python
        from meeko import MoleculePreparation
        from meeko import obutils
        
        
        input_molecule_file = 'example/BACE_macrocycle/BACE_4.mol2'
        mol = obutils.load_molecule_from_file(input_molecule_file)
        
        preparator = MoleculePreparation(merge_hydrogens=True, macrocycle=True, hydrate=True)
        preparator.prepare(mol)
        preparator.show_setup()
        
        output_pdbqt_file = "test_macrocycle_hydrate.pdbqt"
        preparator.write_pdbqt_file(output_pdbqt_file)
        ```
        
Keywords: molecular modeling,drug design,docking,autodock
Platform: UNKNOWN
Classifier: Environment :: Console
Classifier: Environment :: Other Environment
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: OS Independent
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: C++
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries
Requires-Python: >=3.5.*
Description-Content-Type: text/markdown
