Dear All,

I am trying to calculate BFDH morphology for a few structures, want to implement API python for this. I havent come across any documentation for doing this, wondering if its possible to calculating morphology using python API. If someone has already done this, can you please share the script to calculate morphology.

 

Thanks in advance,

Vijay

Dear Vijay,

the BFDH morphology has been implemented in the API but is currently restricted to research partners of the CCDC.  Since I can see from your registration that you are at the University of Strathclyde, I am afraid that licensing restrictions mean that you will be unable to perform these calculations at the moment.

I will discuss with my managers when it will be possible to release this feature to a wider public.

Best wishes

Richard

Thanks Rickard.

Dear Richard,

As with Vijay, I am also wanting to calculate the BFDH morphology of a dataset of crystal structures with the python API.

 

I was just wondering if there had been any change to the licensing restrictions since Vijay's post? Or if there is any other method by which I could carry out the calculations?

 

Many Thanks,

George

Dear George, and Vijay,

the latest version, 2.1.0 of the API has morphology calculation in the public API under the descriptors module.  There is documentation at https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/descriptors.html#morphology and https://downloads.ccdc.cam.ac.uk/documentation/API/module/descriptors_api.html#ccdc.descriptors.CrystalDescriptors.Morphology

Best wishes

Richard

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