Skip to content

Welcome to molecule_lib Documentation

This is a library dedicated to manipulating and creating molecular structures using python for theoretical chemistry. Any feedback or bugs please email jerschro@ttu.edu or jeremynschroeder@gmail.com Created by Jeremy Schroeder © 2024

For Reporting Bugs go to https://github.com/jerschro/molecule_lib_documentation/issues and create a new issue.

Click here for the API Reference page.

  • New to molecule_lib?

    If you are a new user to molecule_lib, check out this 5 minute read on what molecule_lib can do.

    Short Intro

  • LAMMPS Functionality

    Check out examples of how molecule_lib can help automate input and output files for a popular Molecular Dynamics program, LAMMPS.

    LAMMPS

  • Complex Creation

    Check out how to create complex models easily using molecule_lib. Novel Functionality for molecule_lib!

    Complexes

  • Cluster Creation

    See how to create a electronic structure cluster model from a periodic slab model. Novel Functionality for molecule_lib!

    Clusters

To install molecule_lib

You can install the library directly from PyPI:

pip install molecule_lib

Requirements: Python 3.10 or later and Numpy. RDKit is optional but suggested.

RDKit is an optional dependency and can be installed separately via conda or pip:

conda install -c conda-forge rdkit
# or
pip install rdkit