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Cannot convert back InChI to RDKit mol #4

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bdelepine opened this issue Sep 9, 2020 · 0 comments
Open

Cannot convert back InChI to RDKit mol #4

bdelepine opened this issue Sep 9, 2020 · 0 comments
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@bdelepine
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From the README:

Buggy tales
20190110.03 -- Cannot convert back InChI to RDKit mol

  • Rule (radius 0) 3012ddcc4356 applied on MNXM2183
    • 3012ddcc4356: ([#6&v4:1](-[#7&v3:2]:[#6&v4:3](:[#7&v3:4]):[#6&v4:5])-[#8&v2:6])>>([#6&v4:1]=[#8&v2].[#7&v3:2]:[#6&v4:3](:[#7&v3:4]-[#1&v1])-[#6&v4:5].[#8&v2:6]-[#1&v1])
  • NXM2183: [H][N]=[c]1[n][c]([O][H])[c]2[n][c]([H])[n]([C]3([H])[O][C]([H])([C]([H])([H])[O][H])[C]([H])([O][P](=[O])([O][H])[O][H])[C]3([H])[O][H])[c]2[n]1[H]
  • Reason: issue with valencies, aromatic cycle and nitrogen.
  • Fix: none at the moment, but should probably be handled at the result parsing step (i.e. after rule firing)
@bdelepine bdelepine added the bug Something isn't working label Sep 9, 2020
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