OK thanks! Although this produces bit-fingerprints and not any
String-representation of the signatures if I'm reading this correctly?
Currently all our code requires the Signatures to be Strings. Would require
a large rewrite to get this to work for us. Because the javadoc says that
method getRawFingerprint
<http://cdk.github.io/cdk/2.0/docs/api/org/openscience/cdk/fingerprint/CircularFingerprinter.html#getRawFingerprint-org.openscience.cdk.interfaces.IAtomContainer->
is
not correct so I should not use it? (Even though this would be something
more like what we want)
Best,
Staffan
2017-07-21 11:59 GMT+02:00 John Mayfield <[email protected]>:
> 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 <[email protected]>
> 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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