/DeltaBondLength-Tool

A tool created to track changes in the lengths of common bonds across a reaction. This can be used as a qualitative measure of long term stability for reversible reactions or to create a machine learning data set including changes in general or individual bond lengths.

Primary LanguagePythonMIT LicenseMIT

DeltaBondLength-Tool

A tool created to track changes in the lengths of common bonds across a reaction. This can be used as a qualitative measure of long term stability for reversible reactions or to create a machine learning data set including changes in general or individual bond lengths.

Requires NetworkX and Numpy (and Matplotlib if you want to display any graphs constructed).

Currently in use for a neural-network molecular geometry optimization project. I'll push that as soon as its done.

Tested extensively on a proprietary data set. Let me know if you notice any issues, or want my help adapting this to your needs.