Descriptor Calculation node - minor issue

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1

Hi,

I have found there is a (minor) problem with the handling of one of the properties by this node.  If choosing a property to be calculated using flow variables, "NumRotatableBonds" gives an error.  It turns out that this value is being held internally with a trailing space-character; calling with "NumRotatableBonds " works.

All of the other properties behave as expected.

 

Kind regards

James

2

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