TLDR:strain: Difference between revisions
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(Created page with "== 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 mole...") |
m (Khtang moved page TLDR:Strain to TLDR:strain without leaving a redirect) |
Latest revision as of 05:29, 9 August 2022
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'.