Metadata-Version: 2.1
Name: chemfiles
Version: 0.9.3
Summary: Read and write chemistry trajectory files
Home-page: http://github.com/chemfiles/chemfiles.py
Author: Guillaume Fraux
Author-email: luthaf@luthaf.fr
License: UNKNOWN
Description: # Python binding for the chemfiles library
        
        
        Chemfiles is a library for reading and writing molecular trajectory files. These
        files are created by your favorite theoretical chemistry program, and contains
        information about atomic or residues names and positions. Chemfiles offers
        abstraction on top of these formats, and a consistent interface for loading and
        saving data to these files.
        
        This repository contains the Python binding for the chemfiles library. This
        binding is created with the ctypes module, calling directly the C interface of
        chemfiles, and thus is compatible with Python 2 and 3, and with all versions of
        Numpy.
        
        ## Installation
        
        You can use your favorite package manager ([`conda`] or [`pip`]) to install
        pre-built versions of Chemfiles, that support Linux/Windows/macOS, and Python
        2.7 and 3.
        
        ```
        # Using pip
        pip install chemfiles
        # Using conda
        conda install -c conda-forge chemfiles
        ```
        
        [`conda`]: http://conda.pydata.org/docs/
        [`pip`]: https://docs.python.org/3.5/installing/index.html
        
        ### Source compilation
        
        You can install this python module from sources if you have all the
        [dependencies] of the C++ chemfiles library installed on your computer.
        
        ```bash
        # To get the latest development version:
        git clone https://github.com/chemfiles/chemfiles.py
        cd chemfiles.py
        git submodule update --init
        # Install development dependencies
        pip install -r dev-requirements.txt
        # Install chemfiles
        pip install .
        # Optionally run the test suite
        tox
        ```
        
        [dependencies]: http://chemfiles.readthedocs.org/en/latest/installation.html
        
        ## Usage example
        
        Here is a simple usage example for the `chemfiles` module. Please see the
        `examples` folder for other examples.
        
        ```python
        from chemfiles import Trajectory, Frame
        
        trajectory = Trajectory("filename.xyz")
        frame = trajectory.read()
        
        print("There are {} atoms in the frame".format(frame.natoms()))
        positions = frame.positions()
        
        # Do awesome things with the positions here !
        ```
        
        ## Bug reports, feature requests
        
        Please report any bug you find and any feature you may want as a [github
        issue](https://github.com/chemfiles/chemfiles.py/issues/new).
        
Keywords: chemistry computational cheminformatics files formats
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Utilities
Description-Content-Type: text/markdown
