TLDR:strain

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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'.

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