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Commits on Apr 25, 2020
  1. added getPcCand.coassoc

    schymane committed Apr 25, 2020
    Added getPcCand.coassoc function to retrieve data from literature co-associations in PubChem.
Commits on Mar 25, 2020
  1. added getPcCand.ExactMass

    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.
Commits on Mar 5, 2020
  1. Updated docs

    schymane committed Mar 5, 2020
    removed typos in splitPFAS links, updated install readme.
  2. added getPCIDs.CIDtype and getPCproperty.IsoSMILES

    schymane committed Mar 5, 2020
    ...and related documentation.
Commits on Mar 2, 2020
  1. Update README_installation.txt

    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
Commits on Jan 28, 2020
  1. adjusted getPCID.smiles, getPCxrefs.count

    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)
Commits on Dec 18, 2019
  1. added getPCproperty.MF, getPCdesc.title

    schymane committed Dec 18, 2019
    ... plus bugfixes of recent functions (URL encoding for SMILES)
Commits on Dec 14, 2019
  1. added getPCxrefs.count

    schymane committed Dec 14, 2019
    Closes #8
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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