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import openchemistry as oc
Start by finding structures using online databases (or cached local results). This uses an InChI for a known structure that will be added if not already present using Open Babel.
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mol = oc.find_structure('InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H')
mol.structure.show()
Set up the calculation, by specifying the name of the Docker image that will be used, and by providing input parameters that are known to the specific image
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image_name = 'openchemistry/chemml:0.6.0'
input_parameters = {}
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result = mol.calculate(image_name, input_parameters)
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result.properties.show()