Aromatics Analyser¶
Introduction¶
The class ccdc.solid_form.AromaticsAnalyser
can be used to perform solid
form aromatics analysis.
Analysing a structure¶
First we load a crystal. This can be either one from the CSD or loaded from a CIF file.
>>> from ccdc import io
>>> csd_reader = io.CrystalReader('CSD')
>>> fasmev = csd_reader.crystal('FASMEV')
Create the analyser and do the analysis.
>>> from ccdc.solid_form import AromaticsAnalyser
>>> analyser = AromaticsAnalyser()
>>> input_data = analyser.generate_neural_network_input_data(fasmev)
>>> analyser.run_neural_network_calculation(input_data)
[2.8, 2.2, 1.3, 2.7, 0.8, 8.0, 9.0, 2.4, 3.2, 8.4, 5.5, 6.8, 0.6, 5.7, 6.8]
Running the calculation returns a list of score for each ring pair.