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Commits on Mar 25, 2020

  1. added getPcCand.ExactMass

    @schymane
    schymane committed Mar 25, 2020 
    added function to return CID counts or CID lists from exact mass, using entrez/eUtils of PubChem/NCBI and exact mass functions from RMassBank. Thanks to Paul Thiessen for his help.
    e957b32
Commits on Mar 5, 2020

  1. Updated docs

    @schymane
    schymane committed Mar 5, 2020 
    removed typos in splitPFAS links, updated install readme.
    d6fb56c

  2. added getPCIDs.CIDtype and getPCproperty.IsoSMILES

    @schymane
    schymane committed Mar 5, 2020 
    ...and related documentation.
    52eff86
Commits on Mar 2, 2020

  1. Update README_installation.txt

    @schymane
    schymane committed Mar 2, 2020 
    Updated README_installation to finally include BiocManager (not BiocLite), the rcdk changes to CDK-R from rajarshi repo and to include Anjana's recommendations a la https://git-r3lab.uni.lu/eci/shinyscreen/commit/147c7a75bdb4ccbdaf852b6c30ab882615d69ba8
    91fe3a7
Commits on Jan 28, 2020

  1. adjusted getPCID.smiles, getPCxrefs.count

    @schymane
    schymane committed Jan 28, 2020 
    fixed URLencoding in getPCID.smiles, fixed NA => 0 in getPCxrefs.count (if it fails, it means count=0 not NA)
    5ed108f
Commits on Dec 18, 2019

  1. added getPCproperty.MF, getPCdesc.title

    @schymane
    schymane committed Dec 18, 2019 
    ... plus bugfixes of recent functions (URL encoding for SMILES)
    6864ce2
Commits on Dec 14, 2019

  1. added getPCxrefs.count

    @schymane
    schymane committed Dec 14, 2019 
    Closes #8
    b73c80d
Commits on Dec 12, 2019

  1. updated docs

    @schymane
    schymane committed Dec 12, 2019
    eded326

  2. added getPCID.smiles

    @schymane
    schymane committed Dec 12, 2019 
    workaround to get "prefered tautomer" by querying SMILES or InChI, which will return CID of prefered tautomer (i.e. CID after standardization)
    a0f584c
Commits on Jul 17, 2019

  1. add CITATION, doc fixes

    @schymane
    schymane committed Jul 17, 2019 
    closes #7 #6 #4
    3317ef4
Commits on Jun 21, 2019

  1. fixed trimBuildSmiles

    @schymane
    schymane committed Jun 21, 2019 
    fixed minor bug reported by @meowcat - thanks!
    12b6c79
Commits on Jan 18, 2019

  1. Merge pull request #5 from meowcat/master

    @schymane
    schymane committed Jan 18, 2019 
    Update CompTox.R
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    1f10c24
Commits on Jan 15, 2019

  1. Update CompTox.R

    @meowcat
    meowcat committed Jan 15, 2019 
    Fixed encoding issue prohibiting install_github under R 3.5.2: removed the offending lines (that were only comments to start with)
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    2e9a443
Commits on Aug 9, 2018

  1. add getPCInChIKey

    @schymane
    schymane committed Aug 9, 2018 
    Quick addition to get InChIKeys from a PubChem CID
    7db5c16
Commits on Jul 25, 2018

  1. add getInChI.obabel

    @schymane
    schymane committed Jul 25, 2018 
    added getInChI.obabel as a quick patch- still to add a generic version of the babel functions
    4c4a124
Commits on Jul 18, 2018

  1. add SplitPFAS functions

    @schymane
    schymane committed Jul 18, 2018 
    Added SplitPFAS functions, documentation and example files.
    be2f961
Commits on Jul 13, 2018

  1. Update README_installation.txt

    @schymane
    schymane committed Jul 13, 2018 
    Updated final line
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    b030e16
Commits on Jul 9, 2018

  1. update buildCDKdepictURL to new URL

    @schymane
    schymane committed Jul 9, 2018 
    Update to simolecule URL; remove one example that no longer works. Needs further tweaking to include all new features.
    5130462
Commits on Jun 22, 2018

  1. Merge pull request #3 from tsufz/master

    @schymane
    schymane committed Jun 22, 2018 
    Fixed error with missing !is.na if no CAS is delivered.
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    88d7694
Commits on Jun 13, 2018

  1. Fixed error with missing !is.na if no CAS is delivered. Closes #1.

    @tsufz
    tsufz committed Jun 13, 2018
    5a25aa2
Commits on May 11, 2018

  1. fixed PcId link

    @schymane
    schymane committed May 11, 2018 
    Fixed wrong caps in one getPcId link
    aba6f6a
Commits on May 4, 2018

  1. fix documentation issues

    @schymane
    schymane committed May 4, 2018 
    Closes #1
    59ba99f
Commits on Apr 26, 2018

  1. Added obabel smi=>InChIKey

    @schymane
    schymane committed Apr 26, 2018 
    Added getInChIKey.obabel to supercede getSuspectInChIKey.babel (avoids tmp files)
    d3d304e
Commits on Jan 8, 2018

  1. RChemMass Initial Upload v 0.1.11

    @schymane
    schymane committed Jan 8, 2018 
    Initial upload of RChemMass code
    845be55

  2. Create README.md

    @schymane
    schymane committed Jan 8, 2018
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    e34d8cd
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