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CDK-R / cdkr

Integrating R and the CDK
https://cdk-r.github.io/cdkr/
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Update for J11 and Miscellaneous fixed #80

Closed zachcp closed 5 years ago

zachcp commented 5 years ago

Rajarshi,

I was attempting to address a few of the issues from our email conversation.

  1. adds fix for Java 11
  2. fixes a number of problems relates to the use of "mol" where "molecule" is needed and vice versa.
  3. fixes a bug related to Isotpoe weight calculation by following the CDK source code. This is currently written using reflection and should probably me modified.
  4. comment out some of your code in the vignettes that seem to be broken - code related to molecular descriptors.
  5. update to CDK 2.2 in the libs

There are still a few outstanding issues related exact mass and isotopes. This PR can sit here and I can try to track down the other issues, or you can merge it and we can work of master.

rajarshi commented 5 years ago

Thanks a lot for this - the new job & move hasn't left me with much time to dig into these issues.

I'll merge these into master