Thursday, December 26, 2019

Molecule Plotting 2


MA=Molecule[{Atom["H"],Atom["H"],Atom["N"],Atom["C"],Atom["H"],
Atom["H"],Atom["C"],Atom["O"],Atom["O"],Atom["H"]},
{Bond[{1,3}],Bond[{2,3}],Bond[{3,4}],Bond[{4,5}],Bond[{4,6}],
Bond[{4,7}],Bond[{7,8},"Double"],Bond[{7,9}],Bond[{9,10}]}]
MoleculeValue[MA,{"SMILES","InChI","MolecularMass"}]
MAC=FindGraphCommunities[MoleculeGraph[MA],Method -> "Spectral"]
MoleculePlot[MA,Map[BondList[MA,#]&,MAC]]


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