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Tree: 12b6c791b4
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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