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base repository: cdk/cdk
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head repository: cdk/cdk
compare: 6c4a931a6cd3
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  • 15 commits
  • 29 files changed
  • 1 contributor

Commits on Aug 22, 2017

  1. Null check string.

    @johnmay
    johnmay committed Aug 22, 2017
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  2. Avoid invisible bonds in layout

    @johnmay
    johnmay committed Aug 22, 2017
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  3. Additional ring templates.

    @johnmay
    johnmay committed Aug 22, 2017
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  4. Don't write invalid Molfile coordinates.

    @johnmay
    johnmay committed Aug 22, 2017
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  5. Now fixed but JMol produced molfiles with a different floating point … 

    …precision, formally invalid but now handled okay.
    @johnmay
    johnmay committed Aug 22, 2017
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  6. Improved stereochemistry perception, allow double bonds in macrocycle… 

    …s and consider hydrogen isotopes.
    @johnmay
    johnmay committed Aug 22, 2017
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  7. Allow bridgehead nitrogens.

    @johnmay
    johnmay committed Aug 22, 2017
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  8. Beam upgrade (+2 versions) 0.9.3: Better double bond assignment algor… 

    …ithm, 0.9.4: Allow nitrogen stereochemistry.
    @johnmay
    johnmay committed Aug 22, 2017
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  9. Test fix ups based on new stereo corner cases.

    @johnmay
    johnmay committed Aug 22, 2017
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  10. Ensure we can read in the diazene InChI

    @johnmay
    johnmay committed Aug 22, 2017
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  11. Output the chiral flag as absolute in V2000 molfiles if there is tetr… 

    …ahedral centres present.
    @johnmay
    johnmay committed Aug 22, 2017
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  12. Don't recalculate coordinates for reactions if they already have them… 

    … specified.
    @johnmay
    johnmay committed Aug 22, 2017
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  13. Read ChemAxon extension that allows a third agent role in the MOL/RXN… 

    … file.
    @johnmay
    johnmay committed Aug 22, 2017
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  14. Handle under specificed atom mass deltas on elements without a major … 

    …isotope.
    @johnmay
    johnmay committed Aug 22, 2017
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  15. get/set title without needing to know which property it is stored in

    @johnmay
    johnmay committed Aug 22, 2017
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