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/ container-metfrag

forked from sneumann/container-metfrag
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Tree: bbc938428c
Commits on Jan 17, 2020

  1. Update Dockerfile

    @schymane
    schymane committed Jan 17, 2020 
    Replaced PubChemLite from 18 Nov 2019 with 14 Jan 2020 files. New scoring terms and compiled with latest FP bits from PubChem.
    bbc9384
Commits on Dec 5, 2019

  1. Add Blood Exposome Database

    @schymane
    schymane committed Dec 5, 2019 
    Thanks to Dinesh and Oliver at UC Davis!
    824cd17

  2. Merge pull request #2 from sneumann/master

    @schymane
    schymane committed Dec 5, 2019 
    Merge pull request sneumann#5 from schymane/master
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    92a2046
Commits on Nov 20, 2019

  1. Merge pull request sneumann#5 from schymane/master

    @sneumann
    sneumann committed Nov 20, 2019 
    Updated NORMAN SusDat file
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    f5b3c05

  2. Update Dockerfile

    @schymane
    schymane committed Nov 20, 2019 
    Added PubChemLite files
https://zenodo.org/record/3548654
    c19afcb

  3. Updated NORMANSusDat file

    @schymane
    schymane committed Nov 20, 2019 
    One InChIKey was truncated. New entry is
RUN wget https://zenodo.org/record/3548461/files/NORMANSusDat_20Nov2019.csv
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    eef5189

  4. Merge pull request #1 from sneumann/master

    @schymane
    schymane committed Nov 20, 2019 
    Updating master to be level with sneumann
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    a08cd15
Commits on Nov 19, 2019

  1. Merge pull request sneumann#4 from sneumann/sneumann-patch-1

    @sneumann
    sneumann committed Nov 19, 2019 
    Sneumann patch 1
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    964d3e3

  2. Merge pull request sneumann#3 from schymane/patch-1

    @sneumann
    sneumann committed Nov 19, 2019 
    New local CSV files
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    a223280

  3. add COCONUT

    @schymane
    schymane committed Nov 19, 2019 
    c/o Maria Sorokina from Steinbeck group, FSU Jena
    d0e4c99
Commits on Nov 14, 2019

  1. Updated Zebrafish file

    @schymane
    schymane committed Nov 14, 2019 
    New version of Zebrafish file available
    8d8bfcc
Commits on Oct 27, 2019

  1. added NORMAN SusDat

    @schymane
    schymane committed Oct 27, 2019
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    89f4dd3

  2. Add Natural Products Atlas

    @sneumann
    sneumann committed Oct 27, 2019 
    Justin had the great idea to add the Natural Products Atlas (NPAtlas) as a local CSV for MetFrag
and Emma packaged it for MetFrag
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    26056c1
Commits on Oct 7, 2019

  1. CompTox update

    @sneumann
    sneumann committed Oct 7, 2019
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    573a57d
Commits on Sep 22, 2019

  1. Added Zebrafish

    @sneumann
    sneumann committed Sep 22, 2019
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    514d07c
Commits on Sep 17, 2019

  1. Adding Yeast YMDB2

    @sneumann
    sneumann committed Sep 17, 2019
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    8001dc1
Commits on Sep 10, 2019

  1. Updated WormJam file

    @sneumann
    sneumann committed Sep 10, 2019
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    341e0dc

  2. Add WormJam local file

    @sneumann
    sneumann committed Sep 10, 2019 
    Thanks to Emma Schymanski and Michael Witting for preparing!
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    8cfb4c9
Commits on Aug 25, 2019

  1. Merge pull request #1 from sneumann/sneumann-patch-1

    @sneumann
    sneumann committed Aug 25, 2019 
    Include HMDB4 CSV
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    ac7599c

  2. Update Dockerfile

    @sneumann
    sneumann committed Aug 25, 2019
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    a713757
Commits on Jul 19, 2019

  1. dummy change for new build

    @sneumann
    sneumann committed Jul 19, 2019
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    317cc14
Commits on Jul 18, 2019

  1. Dummy: undo WORKDIR to trigger container build

    @sneumann
    sneumann committed Jul 18, 2019
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    9ccf3ea
Commits on Jul 12, 2019

  1. dummy change

    @sneumann
    sneumann committed Jul 12, 2019
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    fcb2501
Commits on Feb 26, 2019

  1. Raise -Xmx for tomcat against java.lang.OutOfMemoryError: Java heap s…

    @sneumann
    sneumann committed Feb 26, 2019 
    …pace
    bfd0a99
Commits on Feb 14, 2019

  1. Configurable WAR name

    @sneumann
    sneumann committed Feb 14, 2019
    c5b832d
Commits on Feb 6, 2019

  1. Add default RAM/CPU limits

    @sneumann
    sneumann committed Feb 6, 2019
    37b7a9d
Commits on Feb 5, 2019

  1. Revert checking out old version

    @sneumann
    sneumann committed Feb 5, 2019
    cf2efe5

  2. Go back further in time

    @sneumann
    sneumann committed Feb 5, 2019
    b4e9557

  3. don't do shallow clone

    @sneumann
    sneumann committed Feb 5, 2019
    a3bcb0e

  4. Fix git checkout of old version

    @sneumann
    sneumann committed Feb 5, 2019
    f5a10e7

  5. go back to MetFragWeb version before ChemSpiderRest

    @sneumann
    sneumann committed Feb 5, 2019
    31c8571

  6. Add file databases

    @sneumann
    sneumann committed Feb 5, 2019
    715044c
Commits on Jan 31, 2019

  1. Update deployment for https://msbi.ipb-halle.de/MetFragK8S/

    @sneumann
    sneumann committed Jan 31, 2019
    4fdab6c

  2. Fix properties update

    @sneumann
    sneumann committed Jan 31, 2019
    4397913

  3. Fix startup

    @sneumann
    sneumann committed Jan 31, 2019
    5180de4
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