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CHEBI:139 incorrect molformula (missing `n`) due to unlabelled SGROUP in molfile #9

Closed eloyfelix closed 5 months ago

eloyfelix commented 7 months ago

It seems we have a bunch of compounds drawn in ISIS that miss the SRU SGROUP labels.

https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI%3A139

In librdchebi we could autogenerate labels to properly calculate the formula and to show the image but we may need to fix the molfile as well.


  ISISHOST03240423142D 1   1.00000     0.00000  5232

  8  7  0     0  0            999 V2000
   -0.4759   -0.3345    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2414   -0.7483    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4759    0.4931    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1931   -0.7483    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9621   -0.3345    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8241    1.1345    0.0000 *   0  0  0  0  0  0           0  0  0
    0.9621    0.4931    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9241   -0.7483    0.0000 *   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  5  7  2  0     0  0
  5  8  1  0     0  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT
M  SAL   1  6   1   2   3   4   5   7
M  SBL   1  2   5   7
M  SDI   1  4   -1.3793    0.4897   -1.3793    1.3379
M  SDI   1  4    1.3207   -0.1000    1.3207   -0.9310
M  END
eloyfelix commented 5 months ago

this is fixed, molfiles were added the n