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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: