User ceb580837f
20-04-2006 16:09:03
Dear Sirs,
unfortunately I fear that your method "dearomatize" of the class "molecule" is not handling all molecules correctly!
If I try to dearomatize pyrrole (input-smiles c1cccn1) the given output in smiles is identical and not as I hoped C1=CC=CN1! An identical result is obtained for pyrrazole (c1ccnn1).
Remarkeble is the fact the oxygen analogue (c1ccco1) is dearomtized correctly to O1C=CC=C1. As well as it is true for c1ccno1 which is converted correctly to O1C=CC=N1.
Which is also through for pyridine (c1ccccn1) which leads to C1=CC=NC=C1.
So, I think the error is related to the five-membered aromatics with a nitrogen!
Hopefully it helps you in optimising your work!
With kind regards,
Ruud van Deursen
unfortunately I fear that your method "dearomatize" of the class "molecule" is not handling all molecules correctly!
If I try to dearomatize pyrrole (input-smiles c1cccn1) the given output in smiles is identical and not as I hoped C1=CC=CN1! An identical result is obtained for pyrrazole (c1ccnn1).
Remarkeble is the fact the oxygen analogue (c1ccco1) is dearomtized correctly to O1C=CC=C1. As well as it is true for c1ccno1 which is converted correctly to O1C=CC=N1.
Which is also through for pyridine (c1ccccn1) which leads to C1=CC=NC=C1.
So, I think the error is related to the five-membered aromatics with a nitrogen!
Hopefully it helps you in optimising your work!
With kind regards,
Ruud van Deursen