molecule-lib 2025.9.3.5

A python library for manipulating molecular structures.

molecule_lib

A python library for manipulating molecular structures.

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Documentation

Please check out our documentation Here to learn more about molecule_lib.

Features

• You can read multiple different molecular file types and convert between each of them fast and efficient.
• Selecting a molecule to move or rotate in 3d space precisely.
• Simply edit unitcell parameters. (Work in progress)
• Ability to reorder the atoms in a molecular structure file.
• and many more simple use and novel features...

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Installation

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

Citation

If you use molecule_lib in your work, please cite it as:

Jeremy Schroeder (2025). molecule_lib. GitHub repository: https://github.com/jerschro/molecule_lib

A journal publication will be coming soon.