TLDR:strain

Purpose

This strain filter software is a fast and reliable approach to calculate the strain energy of millions of small molecules.

Inputs

• mol2 file contains molecules of interest

Outputs

• README.txt explains fields in actives_Torsion_Strain.csv
• actives_Torsion_Strain.csv

Notes

You can download STRAIN script and run it yourself. The link is 'STRAIN.tar.gz' under 'Project Files'.