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Tree: eded3261a0
Commits on Dec 12, 2019
  1. updated docs

    schymane committed Dec 12, 2019
  2. added getPCID.smiles

    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)
Commits on Jul 17, 2019
  1. add CITATION, doc fixes

    schymane committed Jul 17, 2019
    closes #7 #6 #4
Commits on Jun 21, 2019
  1. fixed trimBuildSmiles

    schymane committed Jun 21, 2019
    fixed minor bug reported by @meowcat - thanks!
Commits on Jan 18, 2019
  1. Merge pull request #5 from meowcat/master

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

    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)
Commits on Aug 9, 2018
  1. add getPCInChIKey

    schymane committed Aug 9, 2018
    Quick addition to get InChIKeys from a PubChem CID
Commits on Jul 25, 2018
  1. add getInChI.obabel

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

    schymane committed Jul 18, 2018
    Added SplitPFAS functions, documentation and example files.
Commits on Jul 13, 2018
  1. Update README_installation.txt

    schymane committed Jul 13, 2018
    Updated final line
Commits on Jul 9, 2018
  1. update buildCDKdepictURL to new URL

    schymane committed Jul 9, 2018
    Update to simolecule URL; remove one example that no longer works. Needs further tweaking to include all new features.
Commits on Jun 22, 2018
  1. Merge pull request #3 from tsufz/master

    schymane committed Jun 22, 2018
    Fixed error with missing !is.na if no CAS is delivered.
Commits on Jun 13, 2018
Commits on May 11, 2018
  1. fixed PcId link

    schymane committed May 11, 2018
    Fixed wrong caps in one getPcId link
Commits on May 4, 2018
  1. fix documentation issues

    schymane committed May 4, 2018
    Closes #1
Commits on Apr 26, 2018
  1. Added obabel smi=>InChIKey

    schymane committed Apr 26, 2018
    Added getInChIKey.obabel to supercede getSuspectInChIKey.babel (avoids tmp files)
Commits on Jan 8, 2018
  1. RChemMass Initial Upload v 0.1.11

    schymane committed Jan 8, 2018
    Initial upload of RChemMass code
  2. Create README.md

    schymane committed Jan 8, 2018
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