Add molecular structure types to cake example #102
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bfolie
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May 4, 2020
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| tmpl["Molecular Structure"] = PropertyTemplate( | ||
| name="Molecular Structure", | ||
| description="The molecular structure of the material", | ||
| bounds=MolecularStructureBounds() | ||
| ) |
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It appears (or should be appearing) as a PropertyAndCondition on the MaterialSpec for salt and for sugar. The former is represented as an InChI, the latter as a SMILES.
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How are the PropertyAndCondition objects linked back to the template? I see, for example,
Property(name='SMILES', value=Smiles("C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O"))), but shouldn'T that property be linked to the PropertyTemplate?
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Yes. Yes it should.
bfolie
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May 4, 2020
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Molecular structure types were added to the cake example. In particular, for the two items that already had expected molecular structures, a SMILES was added to sugar and an InChI was added to salt, both using the same Molecular Structure bounds object.
This is expected to be a proper release.
https://citrine.atlassian.net/browse/PLA-3934