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geometry optimization

Works for alvaDesc 3D descriptors smiles1 conformer per moleculeMMFF94Node 91Table Creator Molecule Type Cast RDKit Add Hs RDKit From Molecule RDKit AddConformers RDKit OptimizeGeometry RDKit To Molecule Works for alvaDesc 3D descriptors smiles1 conformer per moleculeMMFF94Node 91Table Creator Molecule Type Cast RDKit Add Hs RDKit From Molecule RDKit AddConformers RDKit OptimizeGeometry RDKit To Molecule

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