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Add to_rdkit functionality #1138

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chrisiacovella opened this issue Jul 31, 2023 · 0 comments · Fixed by #1137
Closed

Add to_rdkit functionality #1138

chrisiacovella opened this issue Jul 31, 2023 · 0 comments · Fixed by #1137

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@chrisiacovella
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Describe the behavior you would like added to mBuild
Add in a function to convert a compound to rdkit. We already have support to go from_rdkit (as that is what drives loading from smiles). This is particularly useful for displaying a chemdraw style rendering of a compound.

To have this work better, we'll want to store bond order as well. This can be easily added to the bond graph as a data description for an edge in networkx.

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