Re: [Cdk-user] Free QSAR service powered by the CDK

You should just be able to replace BasicAtomGenerator and BasicBondGenerator with StandardGenerator in your existing code and keep your highlighting. It's minimal effort to add a new highlight style, but even with the high level API you can get pretty close. Code:

Re: [Cdk-user] Free QSAR service powered by the CDK

Hi John, The depiction I am using includes some custom highlighting of matched atom neighborhoods and cropping around the matches. E.g. here:

Re: [Cdk-user] Free QSAR service powered by the CDK

For comparison: [image: Inline images 1] On 3 January 2017 at 12:13, John M wrote: > Looks cool. Any chance of updating the depictions? > > [image: Inline images 3] > That's the old code and the renderer that didn't but hydrogens on the > atoms by default. > > John

Re: [Cdk-user] Free QSAR service powered by the CDK

Looks cool. Any chance of updating the depictions? [image: Inline images 3] That's the old code and the renderer that didn't but hydrogens on the atoms by default. John On 3 January 2017 at 12:08, Martin Gütlein wrote: > Hi, > > Based on the awesome CDK, we built a free

[Cdk-user] Free QSAR service powered by the CDK

Hi, Based on the awesome CDK, we built a free QSAR web-service to predict chemical compounds: http://coffer.informatik.uni-mainz.de Please give it a try if you like. Kind regards (and sorry for the shameless ad), Martin Gütlein P.S.: The corresponding paper can be found here: