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Releases: m3g/gscore

19.248

05 Sep 22:26

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19.024

24 Jan 20:06

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  • Changed version file to 19.024
  • returned gscore as default instead of wdegree

18.024

24 Jan 17:46

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  • Changed version file to 18.024

  • This version computes the Davis-QA-consensus as Wdegree (sumwdegree = x)

  • more on wdegree

  • removed fithist executable

  • added program to fit the histogram of pbias - but not ready

  • started implementing fithist

  • added alternatives to -log

  • added wdegree computed with -log, and normalized

  • changed wdegree to -log(x)

  • changed formula of wdegree to tan

  • changed formula of wdegree

  • added calculation of wdegree

  • added degree variable explicitly

16.354

19 Dec 19:31
@m3g m3g

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  • Changed version file to 16.354
  • writes gscore in kcal/mol besides degree
  • removed repeated title
  • simplified script to link to changelog
  • added change log to release.sh
  • added comment of git log in realease.sh

16.341

06 Dec 15:23
@m3g m3g

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  • Changed version file to 16.341
  • fixed bug in remove_path
  • added optional dcut parameter in checkconstraints
  • print file name
  • added checkconstraints code