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Commits on Aug 14, 2020

• Added GLORYx code

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  Christina de Bruyn Kops

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• Merge remote-tracking branch 'origin'

  

  Christina de Bruyn Kops

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Commits on Aug 13, 2020

• Updated README

  

  Christina de Bruyn Kops

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• Added FAME 3 code to repository

  

  Christina de Bruyn Kops

  committed
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• bin directory shouldn't have been committed in previous commit. removing

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  Christina de Bruyn Kops

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• moved everything to a subdirectory

  

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• deleted files we don't want in the public github GLORYx repo

  

  Christina de Bruyn Kops

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• deleted unused file

  

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• added licence, readme and notice

  

  Christina de Bruyn Kops

  committed
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• added copyright notices to all files

  

  Christina de Bruyn Kops

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Commits on Aug 10, 2020

• Update README.md

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Commits on Aug 7, 2020

• renamed dataset files for consistency

  

  Christina de Bruyn Kops

  committed
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• Merge branch 'master' of https://github.com/christinadebruynkops/GLORYx

  

  Christina de Bruyn Kops

  committed
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• reference dataset

  

  Christina de Bruyn Kops

  committed
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Commits on Aug 5, 2020

• Update README.md

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• dummy

  

  Christina de Bruyn Kops

  committed
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• Create README.md

  christinadebruynkops

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• Update README.md

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• added reaction rules and test dataset to repository

  

  Christina de Bruyn Kops

  committed
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Commits on Aug 4, 2020

• Update NOTICE

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• Update NOTICE

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• Update README.md

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• added reference dataset along with a NOTICE with copyright and license

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  Christina de Bruyn Kops

  committed
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• Initial commit

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Commits on Jul 2, 2020

• don't create directory if not writing results file(s)

  

  Christina de Bruyn Kops

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Commits on May 23, 2020

• working version for GLORYx webserver!

  

  Christina de Bruyn Kops

  committed
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Commits on Apr 23, 2020

• switched to logger

  

  Christina de Bruyn Kops

  committed
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Commits on Mar 19, 2020

• back to original preprocessing using original kekulization approach

  

  Christina de Bruyn Kops

  committed
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Commits on Mar 4, 2020

• changed kekulization because some aromaticity was getting lost

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  Christina de Bruyn Kops

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Commits on Dec 10, 2019

• added framework for running reaction type-specific models for phase 2

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  Christina de Bruyn Kops

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Commits on Dec 9, 2019

• added options to use individual phase 2 models

  

  Christina de Bruyn Kops

  committed
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Commits on Oct 29, 2019

• hotfix for the "org.jpmml.evaluator.TypeCheckException: Expected org.jpmml.evaluator.HasProbability, but got null" error -> it seems that bad atom type perception for some sp2 hybridized oxygens wa…

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  Christina de Bruyn Kops

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Commits on Oct 28, 2019

• this is part of the merge (see last commit)

  

  Christina de Bruyn Kops

  committed
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• Merge branch 'fame3' of https://bitbucket.org/chrisdebk/fame2 into fame3formetaboliteprediction

  

  Christina de Bruyn Kops

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Commits on Oct 21, 2019

• fixed gitignore

  

  Christina de Bruyn Kops

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