[Cdk-devel] FUCKING MODEL BUILDER

[Stefan K. <ste...@eb...>]

Hi all,
after the latest updates in CDK the model builder is broken once more. Since I 
fixed it around 20 times (literally) just to get it ready for being broken 
again, I WILL NEVER LOOK AT THAT FUCK AGAIN. I always assumed it's the 
responsibility for those who do changes to make sure there are no side 
effects. I THINK THIS SHOULD ALSO BE TRUE FOR THE MODEL BUILDER. In case 
somebody feels like doing about the current problem, here's a hint: What 
fails right now are the aromatic compounds. For them, the fingerprints in the 
template library and of the molecule to lay out are different. The reason for 
this seems to be the fingerprinter using atom types. In both cases all atoms 
are set to C and all bonds to single to have a fallback. But since atom 
typing is done before laying out, the atom types are still in. And it looks a 
bit like this is causing differences in fingerprints.
Stefan