Hi Zheng,
Some fingerprints might do this internally but I don’t think they (all) expose
it. Depending on what you need, signatures may be an option. These capture the
circular / layer information of atoms (and molecules). The relevant class is
AtomSignature.
J
On 31 Jul 2014, at 22:45, Zheng Shi <zs...@ualberta.ca> wrote:
> Hi, thank you for answering my question.
>
> I have some questions about fingerprint for a molecule. I just wonder if
> there is any API for calculating fingerprint for every atom in a molecule. I
> see in the cdk, the API about fingerprint usually takes a molecule as input,
> so I think this will return a molecule fingerprint. Like the code:
> Molecule molecule = new Molecule();
> IFingerprinter fingerprinter = new Fingerprinter();
> BitSet fingerprint = fingerprinter.getFingerprint(molecule).
> But then how to get an atom fingerprint with CDK? Suppose I want to get
> fingerprint for each atom, including all the paths, like 2-bond, 4-bond,
> rooted at a specific atom. Are there any APIs can compute atom fingerprint
> for each atom in a molecule? Thanks.
>
>
>
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