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Commits on Jun 5, 2020

  1. Revert "Updated docs"

    @schymane
    schymane committed Jun 5, 2020
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    This reverts commit 445b432.
    2ac5f38
Commits on Apr 20, 2020

  1. Updated docs

    @schymane
    schymane committed Apr 20, 2020 
    Updating docs with devtools::document() works ... with 97 file changes. Package builds - not sure if @meowcat wants to cherry pick doc changes, since some files are deleted?
    445b432
Commits on Apr 18, 2020

  1. updated contact details

    @schymane
    schymane committed Apr 18, 2020 
    Updated to uni.lu email address
    1
    b67d257

  2. Update webAccess.R

    @schymane
    schymane committed Apr 18, 2020 
    added getPCIDs.CIDtype (from RChemMass), adjusted getPcId to return the preferred CID
    c36aac4
Commits on Mar 10, 2020

  1. S4power merge: vignettes are building

    Michele Stravs
    Michele Stravs committed Mar 10, 2020
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    611b785
Commits on Mar 9, 2020

  1. First fixes. Vignette not working

    Michele Stravs
    Michele Stravs committed Mar 9, 2020
    2f4032d

  2. Merge branch 'master' into s4power-merge

    Michele Stravs
    Michele Stravs committed Mar 9, 2020 
    # Conflicts:
#	DESCRIPTION
#	NAMESPACE
#	R/SpectrumMethods.R
#	R/createMassBank.R
#	R/leMsMs.r
#	R/leMsmsRaw.R
#	R/msmsRead.R
#	R/zzz.R

First attempt. Probably not working
    beb9c78
Commits on Dec 22, 2019

  1. Fix an issue if saved InfoLists have missing columns

    @sneumann
    sneumann committed Dec 22, 2019
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    40cf305
Commits on Dec 18, 2019

  1. Merge pull request #230 from MassBank/feature/merge_229_228

    @sneumann
    sneumann committed Dec 18, 2019
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    Feature/merge 229 228
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    6f4f25b

  2. Update Version

    @sneumann
    sneumann committed Dec 18, 2019
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    fa995a7

  3. Merge remote-tracking branch 'origin/branch_treutler' into feature/me…

    @sneumann
    sneumann committed Dec 18, 2019 
    …rge_229_228
    9d3add2
Commits on Dec 17, 2019

  1. Merge branch 'master' into branch_treutler

    @sneumann
    sneumann committed Dec 17, 2019
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    dfe079d

  2. Fix merge conflicts with todays master

    @sneumann
    sneumann committed Dec 17, 2019
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    deaa6d3

  3. Converted DOS Line endings

    @sneumann
    sneumann committed Dec 17, 2019
    2ab2dcd

  4. Merge branch 'master' into adelenelai-issue215

    @sneumann
    sneumann committed Dec 17, 2019
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    60664ce
Commits on Nov 18, 2019

  1. Bump version number

    meowcat
    meowcat committed Nov 18, 2019
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    c8b00e9

  2. Merge branch 'master' of git.bioconductor.org:packages/RMassBank

    meowcat
    meowcat committed Nov 18, 2019 
    # Conflicts:
#	DESCRIPTION
    3147d9e

  3. Merge pull request #223 from jorainer/master

    @meowcat
    meowcat committed Nov 18, 2019
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    Fix mzR import after mzR::header reporting NA for missing data
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    d51d56a
Commits on Nov 15, 2019

  1. Fix mzR import after mzR::header reporting NA for missing data

    @jorainer
    jorainer committed Nov 15, 2019
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    - Fix the mzR import functionality to match the changes in recent mzR::header
  reporting `NA` instead of `0` for not set/available spectra variables.
    7d45afa
Commits on Oct 30, 2019

  1. fixed CACTUS lookup for triple bonds

    meowcat
    meowcat committed Oct 30, 2019
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    9ebd7ca
Commits on Oct 29, 2019

  1. bump x.y.z version to odd y after creation of RELEASE_3_10 branch

    @nturaga
    nturaga committed Oct 29, 2019
    f220d44

  2. bump x.y.z version to even y prior to creation of RELEASE_3_10 branch

    @nturaga
    nturaga committed Oct 29, 2019
    2cfce21
Commits on Oct 14, 2019

  1. reversed order in writing records

    meowcat
    meowcat committed Oct 14, 2019
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    854a08b
Commits on Aug 28, 2019

  1. Added Se to elements of dbe computation

    @Treutler
    Treutler committed Aug 28, 2019
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    b9aab6b

  2. Added more adducts

    @Treutler
    Treutler committed Aug 28, 2019
    785e571

  3. Added five compound names to records

    @Treutler
    Treutler committed Aug 28, 2019
    c7a83c1
Commits on Jul 31, 2019

  1. Fix to allow for user-defined peak selection

    meowcat
    meowcat committed Jul 31, 2019
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    0065e33
Commits on Jul 16, 2019

  1. Merge branch 'master' into s4power

    meowcat
    meowcat committed Jul 16, 2019
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    # Conflicts:
#	DESCRIPTION
#	R/createMassBank.R
#	R/formulaCalculator.R
#	R/leMsMs.r
#	R/leMsmsRaw.R
    e6ff4e0
Commits on Jul 12, 2019

  1. backported (foward-ported) the rcdk compatiibility fix into s4power

    meowcat
    meowcat committed Jul 12, 2019
    275f843

  2. Keep original m/z in recalibrated spectra, achieved through @properties…

    meowcat
    meowcat committed Jul 12, 2019 
    …, and correctly propagate it (as well as any other properties) through the annotation
    60f919c
Commits on Jul 8, 2019

  1. Version bump for S4power

    meowcat
    meowcat committed Jul 8, 2019
    c75375b
Commits on Jul 5, 2019

  1. Fixed multiplicity filtering to work identical to 2.3.1 version: remo…

    meowcat
    meowcat committed Jul 5, 2019 
    …ving peaks which fall out due to "refiltering", where formulas may get multiplicity 1. See #219
    0fa63c2
Commits on Jul 1, 2019

  1. Fixed filterMultiplicity and reanalyzeFailpeaks for incomplete compounds

    meowcat
    meowcat committed Jul 1, 2019
    fa28a94
Commits on Jun 28, 2019

  1. Don't "clean noise" when no spectra are there

    meowcat
    meowcat committed Jun 28, 2019
    8278c16
Commits on Jun 26, 2019

  1. Retrieving recalibration from the parent, since it's stored there. St…

    meowcat
    meowcat committed Jun 26, 2019 
    …andard vignette builds now
    a860e9d
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