Calculation of scalar triple product of moment vectors from 3d molecular structures and rdkit atomic properties
Source code for the paper "Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLC" by Alexandre V. Costa, Abdulwahab Hussein and Joao Aires-de-Sousa
Prerequisites:
- RDKit
- Numpy
- Pandas
The script was adapted from code written and validated with generative artificial intelligence models DeepSeek, ChatGPT and Claude in February-April 2026.