Martin Gütlein

Thanks for the explanation. I have two more questions: How is the circular FP different...

ok, I can now reproduce it: String smiles = "CCCC([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\\CC(=O)O)/C=C\\C(=O)O)/C#N)O)O)O)O";...

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O here...

nullpointer in circular fingerprinter

just for completion the second expected product is C(C(=O)[O-])Cl this smirks should...

just for completion the second expected product is C(C(=O)[O-])Cl] this smirks should...

hmm, dont really know what I did there, the rings with the carbonyl group are not...

smirks including degree of connections not working