Hi John,
In the circularFP source code, chiral centres are indeed encoded.
However, I have done some experiments comparing the circular fingerprints of
enantiomers and also diastereomers, and they turn out to have 1.0 tanimoto
scores.
What am I doing wrong?
Cheers
Marwin
> On 21. Jul 2017, at 10:59, John Mayfield <john.wilkinson...@gmail.com> wrote:
>
> 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
> <mailto: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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