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import graphinate |
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def caffeine_graph_model(): |
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""" |
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Create a graph model for the caffeine molecule (C8H10N4O2). |
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Returns: |
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GraphModel: A graph model representing the caffeine molecule. |
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""" |
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graph_model = graphinate.model(name="Caffeine Molecule") |
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# Define atoms |
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atoms = [ |
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('C1', 'C'), ('C2', 'C'), ('C3', 'C'), ('C4', 'C'), ('C5', 'C'), ('C6', 'C'), |
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('C7', 'C'), ('C8', 'C'), ('H1', 'H'), ('H2', 'H'), ('H3', 'H'), ('H4', 'H'), |
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('H5', 'H'), ('H6', 'H'), ('H7', 'H'), ('H8', 'H'), ('H9', 'H'), ('H10', 'H'), |
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('N1', 'N'), ('N2', 'N'), ('N3', 'N'), ('N4', 'N'), ('O1', 'O'), ('O2', 'O') |
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] |
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# Define bonds |
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bonds = [ |
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('C1', 'C2'), ('C1', 'N1'), ('C1', 'H1'), ('C2', 'C3'), ('C2', 'N2'), ('C3', 'C4'), |
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('C6', 'C7'), ('C7', 'C8'), ('C7', 'H4'), ('C8', 'O1'), ('C8', 'O2'), ('N1', 'H5'), |
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('N2', 'H6'), ('N3', 'H7'), ('N4', 'H8'), ('O1', 'H9'), ('O2', 'H10') |
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] |
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# Add nodes (atoms) |
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@graph_model.node(lambda x: x[1], key=lambda x: x[0], label=lambda x: x[1]) |
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def atom(): |
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yield from atoms |
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@graph_model.edge() |
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def bond(): |
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for bond in bonds: |
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yield {'source': bond[0], 'target': bond[1]} |
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return graph_model |
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if __name__ == '__main__': |
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model = caffeine_graph_model() |
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schema = graphinate.builders.GraphQLBuilder(model).build() |
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graphinate.graphql.server(schema) |
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erivlis /
graphinate
