Re: [Cdk-user] [Cdk-devel] Reaction Agents

No objections. Egon On Sat, Aug 13, 2016 at 5:20 PM, John M wrote: > Hi All, > > Lots of the ReactionManipulator methods don't consider agents. Guessing they > may have been written before an API change. > > Is there any objection to me updating the semantics such

Re: [Cdk-user] [Cdk-devel] ICountFingerprint usage question

Hi John, There might be a lot of code in the Reaction Decoder which might be helpful. https://github.com/asad/ReactionDecoder A) transformation fingerprint B) circular fingerprinting etc. C) AAM -Asad Sent from my iPhone > On 13 Aug 2016, at 18:14, John M wrote:

[Cdk-user] Reaction Agents

Hi All, Lots of the ReactionManipulator methods don't consider agents. Guessing they may have been written before an API change. Is there any objection to me updating the semantics such that getAllMolecules and getAtomCount etc don't ignore agents? Example of current implementations: