Philipp Brachvogel

Not sure how important these issues on processors/molecular-descriptors are for the future of BALL but just a little additional thought on this issue: Because the AromaticityProcessor builds upon the RingPerceptionProcessor,...

I also found that this problem is not-deterministic and frequently occurs with ringsystems that consist of 4 benzenes. In such a setting two rings are aromatized and two are not...

so fixing the indeterministic RingPerceptionProcessor (commit 4ff21cbef928ea592dc7076d99011e123c991712) also removed the indeterminism from the AromaticityProcessor. Still the aromaticity assignment is only partially correct for the given example: only two of the...

...oh sorry: I never use the BALL SMILES parser, I would have recomended to use open babel or Marvin from ChemAxon to generate a SDFile from that SMILES string. It...