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CDK-R / cdkr

Integrating R and the CDK
https://cdk-r.github.io/cdkr/
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change get.mcs method to getMcsAsNewContainerUIT #107

Closed adelenelai closed 2 years ago

adelenelai commented 4 years ago

solves issue #105

@zachcp getMcsAsNewContainerUIT is a method in cdkr/rcdkjar/src/org/guha/rcdk/util/Misc.java

FYI I tested get.mcs using this example and got:

Screenshot 2020-03-15 at 20 49 21

Is the fact mcs12 != mcs21 a CDK-side issue?

rickhelmus commented 3 years ago

Hi Adelene,

Thanks for posting this! It actually solves a problem for me where I get a NULL returned for some specific SMILES.

Hopefully @rajarshi can merge this? :-)

zachcp commented 3 years ago

Thanks @adelenelai @rickhelmus. Seems like a useful addition to me, @rajarshi.