Yes,
Use the CircularFingerprinter, it encodes stereochemistry, the relevant
method is CircularFingerprinter
<http://cdk.github.io/cdk/2.0/docs/api/index.html?org/openscience/cdk/fingerprint/CircularFingerprinter.html>.getFP()
which will give you the atoms involved and the hashed value. IIRC the first
atom in the list is the 'root'.
John
On 21 July 2017 at 09:39, Staffan Arvidsson <staffan.arvids...@gmail.com>
wrote:
> Hi all,
>
> I wonder if there is any way of producing atom signatures with
> stereoinformation? Currently we're using
>
> String signature = new AtomSignature(atom, height,
> molecule).toCanonicalString();
>
> to produce the signatures.
>
>
> Best,
> Staffan
>
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