Getting Started

molecool is currently under development, and can not yet be installed from PyPI or conda.

Installation

These instructions assume you have the python package manager `conda` installed.

To install molecool, navigate to the GitHub and clone the repository to your computer.

To do a developmental install, type

$ pip install -e .

Dependencies

You need to install numpy and matplotlib.

You can now use and develop this package!

Usage

Once installed, you can use the package. This example draws a benzene molecule from an xyz file.:

import molecool

benzene_symbols, benzene_coords = molecool.open_xyz('benzene.xyz')
benzene_bonds = molecool.build_bond_list(benzene_coords)
molecool.draw_molecule(benzene_coords, benzene_symbols, draw_bonds=benzene_bonds)