digichem-core 6.1.0

Open-source library for Digichem core components

Digichem-core

Welcome to Digichem: the computational chemistry management suite!

This is Digichem-core, the open-source library for Digichem. If you are looking to build your own computational workflows using the tools that Digichem has to offer, then you have come to the right place.

• Alternatively, if you are looking for the full Digichem program, try Build-boy
• If you'd like more information on the Digichem project, check out the website

Documentation

Please refer to the main Digichem documentation for further reading.

Dependencies

• adjustText
• basis_set_exchange
• cclib
• colour-science
• deepmerge
• dill
• matplotlib
• openprattle
• periodictable
• pillow
• pyyaml
• rdkit
• scipy

Installation

Pip

Digichem-core can be installed using pip. Simply run the following command:

pip install digichem-core

Or, on some platforms:

pip3 install digichem-core

Usage

Documentation coming soon.

License

Digichem-core is licensed under the BSD-3-Clause license, but some files are licensed separately. See COPYING.md for full details.

The Digichem logo and branding is Copyright Digichem 2024, you may not use them in any way (although you are welcome to look at them).