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base repository: cdk/cdk
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head repository: cdk/cdk
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  • 15 commits
  • 2 files changed
  • 3 contributors

Commits on Aug 18, 2016

  1. Added new function getFPSmarts()

    @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  2. added function findArrayValue()

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  3. implemented functions getChargeSmartsStr() and getAtomSmarts()

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  4. improved the atom smarts

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  5. improved the atom smarts

    @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  6. set up for recursive traversing of the fingerprint structure

    @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  7. Implemented basic functionality in nodeToString()

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  8. Implemented handling of 'external' neighbour atoms

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  9. Fixed a bug in external atom check

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  10. Implemented handling of ring closures

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  11. Implemented handling of aromatic bonds

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  12. code cleanup

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  13. Added test case for CircularFingerprint smarts

    @ntk73 @johnmay
    ntk73 authored and johnmay committed Aug 18, 2016
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  14. refactored to junit4

    @vedina @johnmay
    vedina authored and johnmay committed Aug 18, 2016
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  15. statis smilesparser for the test

    @vedina @johnmay
    vedina authored and johnmay committed Aug 18, 2016
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