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Add --rmsd-cutoff option to qFit-ligand #126

Merged
merged 2 commits into from Nov 9, 2020
Merged

Add --rmsd-cutoff option to qFit-ligand #126

merged 2 commits into from Nov 9, 2020

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stephaniewankowicz
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@stephaniewankowicz stephaniewankowicz commented Nov 9, 2020 •
edited by blake-riley

Pull Request Checklist

  • Will your PR merge into the dev branch?
    Exceptions will be made for urgent bugfixes.
  • Have you forked from dev?
    If not, please rebase your PR onto the most recent dev tip.
  • Does your PR title succinctly describe the changes?
    Explain to a new user by completing the sentence: 'This PR will: ...'
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Description of the Change

  • Add --rmsd-cutoff option to reject new sampled confs that are too close to existing samplings
  • Use the value defined on the command line

Release Notes

  • Add --rmsd-cutoff option to qFit-ligand

@stephaniewankowicz
adding in RMSD option
8cac980
@stephaniewankowicz
replacing hard coded RMSD cut off with option
e0f08f6 
0.01=> self.options.rmsd_cutoff (imported via qFit Base options).
@stephaniewankowicz stephaniewankowicz changed the title adding in RMSD option adding in RMSD option in qFit-ligand Nov 9, 2020
@stephaniewankowicz stephaniewankowicz marked this pull request as ready for review November 9, 2020 22:48
@blake-riley blake-riley changed the title adding in RMSD option in qFit-ligand Adding --rmsd-cutoff option to qFit-ligand Nov 9, 2020
@blake-riley blake-riley changed the title Adding --rmsd-cutoff option to qFit-ligand Add --rmsd-cutoff option to qFit-ligand Nov 9, 2020
@blake-riley blake-riley merged commit c5f7b10 into dev Nov 9, 2020
@blake-riley blake-riley deleted the hotfix/qfit_ligand_RMSD branch November 9, 2020 23:09
@blake-riley blake-riley mentioned this pull request Nov 10, 2021
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2 participants
@stephaniewankowicz @blake-riley