TLDR:strain

From DISI
Revision as of 05:29, 9 August 2022 by Khtang (talk | contribs) (Khtang moved page TLDR:Strain to TLDR:strain without leaving a redirect)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

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'.

Retrieved from "http://wiki.docking.org/index.php?title=TLDR:strain&oldid=14624"