Dear Greg,
I would be please to add them after a short introduction on the best way to do
it... but your're right I would prefered to put my effort to port CDK missing
descriptors instead of new FP.
I've just ported the NP and SA scores of Peter in RDKitjs (partially in c++
"numBridge, numSpiro, numMacrocycles" and loop in javascript).
I will make some tests on performances on that scores computation in RDKitjs vs
python.
BR,
Dr. Guillaume GODIN
Project Manager
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645
MOBILE +41 (0)79 536 1039
Firmenich SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
________________________________
De : Greg Landrum [[email protected]]
Envoyé : mercredi, 9. septembre 2015 06:33
À : Guillaume GODIN
Cc : [email protected]
Objet : Re: [Rdkit-discuss] list of fingerprint that can be added to RDKit
Do we have any reason to believe that these will add something beyond what is
currently already in the RDKit?
Adding new functionality is always tempting, but it needs to be balanced with a
consideration of the effort required to implement, test, document, and support
the new stuff.
Best,
-greg
On Saturday, September 5, 2015, Guillaume GODIN
<[email protected]<mailto:[email protected]>> wrote:
Dear all,
Why not to include those FP in the future:
LingoFingerprinter<http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/fingerprint/LingoFingerprinter.html>,
PubchemFingerprinter<http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/fingerprint/PubchemFingerprinter.html>,
SignatureFingerprinter<http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/fingerprint/SignatureFingerprinter.html>
best regards,
Dr. Guillaume GODIN
Project Manager
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645
MOBILE +41 (0)79 536 1039
Firmenich SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
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