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OpenChemistry / openchemistrypy

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Add the ability to load an Avogadro molecule #27

Closed cjh1 closed 5 years ago

cjh1 commented 6 years ago

So we can do something like:

import openchemistry as oc
from avogadro import core, io
...
mol = Molecule()
conv = FileFormatManager()
conv.readString(mol, cjson, 'cjson')
oc.load(mol).orbitals.show()
cjh1 commented 6 years ago

The avogadro Molecule instance should be cached.

cjh1 commented 6 years ago

@cryos

alesgenova commented 5 years ago

Fixed by #41