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Commits on Nov 12, 2018

  1. Update rcdk/R/mass.R

    @schymane
    schymane committed Nov 12, 2018
    17be8d9

  2. Update rcdk/R/mass.R

    @schymane
    schymane committed Nov 12, 2018
    6eafaf1

  3. added runit.mass.R

    @schymane
    schymane committed Nov 12, 2018 
    I have added the basis for unit tests for all functions for a few major cases but commented out all the (many) tests that are currently generating NPEs
    96697fc

  4. Merge branch 'massfuncs' of https://github.com/CDK-R/cdkr into CDK-R-…

    @schymane
    schymane committed Nov 12, 2018 
    …massfuncs
    07f950d
Commits on Nov 11, 2018

  1. moved mass related functions to a new file

    Rajarshi Guha
    Rajarshi Guha committed Nov 11, 2018 
    implemented wrapper function around invididual types of mass functions
    fdb464c

  2. Merge pull request #3 from CDK-R/master

    @schymane
    schymane committed Nov 11, 2018 
    latest updates
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    5d074e5
Commits on Nov 10, 2018

  1. fixed typo in docs

    Rajarshi Guha
    Rajarshi Guha committed Nov 10, 2018
    a9332c6

  2. roxygenized fragmentation methods

    Rajarshi Guha
    Rajarshi Guha committed Nov 10, 2018
    6adf589

  3. started roxygenizing source files

    Rajarshi Guha
    Rajarshi Guha committed Nov 10, 2018 
    removed old style Rd file
    8f83fcc

  4. test edit

    Rajarshi Guha
    Rajarshi Guha committed Nov 10, 2018
    06c690e

  5. added get.molecular.weight

    @schymane
    schymane committed Nov 10, 2018
    6b01c3b

  6. Merge pull request #2 from rajarshi/master

    @schymane
    schymane committed Nov 10, 2018 
    updating to Rajarshi's rearrangements
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    2c42c84

  7. updated READMEs to take into account moved repos

    Rajarshi Guha
    Rajarshi Guha committed Nov 10, 2018
    08a736a

  8. moved seperate packages to their own repositories

    Rajarshi Guha
    Rajarshi Guha committed Nov 10, 2018
    4d9bcd2

  9. Fixed various Rd issues

    Rajarshi Guha
    Rajarshi Guha committed Nov 10, 2018 
    Removed unbound vars
    f167dc0

  10. Merge pull request CDK-R#86 from schymane/master

    @rajarshi
    rajarshi committed Nov 10, 2018 
    added unit test for get.exact.mass and get.natural.mass
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    f4fa4f2

  11. adding unit tests for get.exact.mass and get.natural.mass

    @schymane
    schymane committed Nov 10, 2018 
    Added unit tests for several cases. get.exact.mass appears to behave as expected, get.natural.mass fails for deuterium. Need to clarify behaviour here and also update documentation to get correct chemical terms once agreed.
    c81af7a

  12. Merge pull request #1 from rajarshi/master

    @schymane
    schymane committed Nov 10, 2018 
    updating fork
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    b9c2647

  13. Merge pull request CDK-R#84 from sneumann/fixCheck

    @rajarshi
    rajarshi committed Nov 10, 2018 
    Fix a test to CDK .silent classes,
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    dd0886f
Commits on Nov 9, 2018

  1. Fix a test to CDK .silent classes, fix examples to include element na…

    @sneumann
    sneumann committed Nov 9, 2018 
    …me. Passing R CMD check now without errors, bump version number
    7840cd4

  2. Merge pull request CDK-R#83 from zachcp/getmassfix

    @rajarshi
    rajarshi committed Nov 9, 2018 
    calculate mass by passing through the molecular formula. The advantag…
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    7930c4e

  3. fix molecule->mol

    @zachcp
    zachcp committed Nov 9, 2018
    2f15087

  4. calculate mass by passing through the molecular formula. The advantag…

    @zachcp
    zachcp committed Nov 9, 2018 
    …e here is that the formula manipulator handles isotope assignment of the atoms in the molecule. Isotope assignment (or lack therof_ was causing mass calculations to fail
    65b546b
Commits on Nov 6, 2018

  1. Merge pull request CDK-R#82 from zachcp/descriptorfixes

    @rajarshi
    rajarshi committed Nov 6, 2018 
    Descriptorfixes
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    416ac83

  2. a few more molecule typos picked up from unit tests

    @zachcp
    zachcp committed Nov 6, 2018
    7ec5524

  3. update JAR files

    @zachcp
    zachcp committed Nov 6, 2018
    69d21fb

  4. restore vignette

    @zachcp
    zachcp committed Nov 6, 2018
    7ab345c

  5. Handle the FractionalCSP3Descriptor Case

    @zachcp
    zachcp committed Nov 6, 2018
    7e06586
Commits on Nov 5, 2018

  1. Merge pull request CDK-R#81 from sneumann/patch-3

    @rajarshi
    rajarshi committed Nov 5, 2018 
    Adding the build badge
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    f1dee01
Commits on Nov 4, 2018

  1. Adding the build badge

    @sneumann
    sneumann committed Nov 4, 2018 
    This adds the link with the Travis build results to the README.md and hence the cdkr page users see first.
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    067f863

  2. Merge pull request CDK-R#80 from zachcp/j11

    @rajarshi
    rajarshi committed Nov 4, 2018 
    Update for J11 and Miscellaneous fixed
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    d91d34d
Commits on Nov 2, 2018

  1. the code for descriptors is currently broken. Will need to fix this. …

    @zachcp
    zachcp committed Nov 2, 2018 
    …Commenting it out so that builds can proceed
    0c49635

  2. remove prints

    @zachcp
    zachcp committed Nov 2, 2018
    c29ae52

  3. Change the code in .cdkFormula.createObject to handle cases where we …

    @zachcp
    zachcp committed Nov 2, 2018 
    …were getting null values.
    3d6573f

  4. update rcdk build jar

    @zachcp
    zachcp committed Nov 2, 2018
    99edf5c