cdkr
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SMILES parsing doesn't set atom types
Atom types can be perceived using the following code
acm <- J("org.openscience.cdk.tools.manipulator.AtomContainerManipulator")
acm$percieveAtomTypesAndConfigureAtoms(mol)
This does not happen by default when parsing a SMILES or reading an SDF. Either provide this as a function (e..g, set.atom.types
) or else include in the molecule parsing/loading function as a optional parameter.
In both cases, should support the possibility of different atom typing schemes