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OpenFF Phosphate Torsion Drives v1.0 #364

Merged
merged 9 commits into from
Jul 30, 2024
Merged

OpenFF Phosphate Torsion Drives v1.0 #364

merged 9 commits into from
Jul 30, 2024

Commits on Jul 17, 2024

  1. add draft of lipid torsion drive dataset

    @ntBre
    ntBre committed Jul 17, 2024
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  2. comment alkane params, track and print unmatched smiles

    @ntBre
    ntBre committed Jul 17, 2024
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  3. delete unused code

    @ntBre
    ntBre committed Jul 17, 2024
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  4. filter 10 in-ring torsions

    @ntBre
    ntBre committed Jul 17, 2024
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Commits on Jul 19, 2024

  1. drop max_conformers to 5

    @ntBre
    ntBre committed Jul 19, 2024
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  2. remove alkene parameters 

    only reduces the number of molecules by 1 and the number of conformers by 36
    @ntBre
    ntBre committed Jul 19, 2024
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Commits on Jul 23, 2024

  1. rerun script, update readme

    @ntBre
    ntBre committed Jul 23, 2024
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Commits on Jul 30, 2024

  1. add new dataset to readme

    @lilyminium
    lilyminium committed Jul 30, 2024
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  2. minor typo

    @lilyminium
    lilyminium committed Jul 30, 2024
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