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change get.mcs method to getMcsAsNewContainerUIT #107

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merged 1 commit into from
Nov 23, 2022

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adelenelai
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@adelenelai adelenelai commented Mar 15, 2020

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
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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
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zachcp commented Feb 12, 2021

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

@zachcp zachcp merged commit aa61826 into CDK-R:master Nov 23, 2022
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3 participants