Thanks
On Mon, Sep 21, 2020 at 7:09 AM John Mayfield
wrote:
> The SMILES parser nor other IO (maybe CML) will assign atom types for you
> - you need to do this yourself with:
>
> AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(methane);
>
> Atom types are an annotation on top of a
The SMILES parser nor other IO (maybe CML) will assign atom types for you -
you need to do this yourself with:
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(methane);
Atom types are an annotation on top of a molecule. There are different atom
types we could assign - CDK atom types
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