#69 Different HOSE codes depending on atom order

closed
5
2012-10-08
2003-05-05
Stefan Kuhn
No

It seems in some cases the generated HOSE codes depend
on the order of atoms. Consider the following molecule:
(molfile is attached)

Marvin 05050316492D

10 10 0 0 0 0 999 V2000
0.6563 1.7313 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
-0.0582 1.3188 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
-0.0582 0.4937 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
0.6563 0.0812 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
1.3707 0.4937 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
1.3707 1.3188 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
-0.7727 0.0812 0.0000 N 0 0 0 0 0 0 0
0 0 0 0 0
-0.9862 -0.7156 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
-0.5737 -1.4301 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
0.0097 -2.0135 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
M END

If I have the orde like this, i. e. with the ring
having the lowest numbers, the C where the ring meets
the rest gets an asterisk in the HOSE code, which is
correct, because it's aromatic. If, on the other hand,
the order is: first the Cs from the rest, then the
ring, then the N, the asterisk is missing.

Discussion

  • Stefan Kuhn

    Stefan Kuhn - 2003-05-05
     
  • Stefan Kuhn

    Stefan Kuhn - 2003-05-06

    Logged In: YES
    user_id=452972

    It is actually the other way round: If the ring has the
    lower numbers, the HOSE code is not correct, but is correct,
    if the rest has the lower numbers.

     
  • Stefan Kuhn

    Stefan Kuhn - 2003-08-28

    Logged In: YES
    user_id=452972

    Seems this was due to aromaticty detection and has been
    fixed by kai.

     

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