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Version 2022 (3.2) of Chem4Word - A Chemistry Add-In for Microsoft Word
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Rendering of MDL functional groups (from MOLFile) #12

Open tomyan112 opened 4 years ago

tomyan112 commented 4 years ago

The structure in my .mol file image After import, the COO⁻ cannot be displayed image

MikeWilliams-UK commented 4 years ago

At present we don't support input of functional groups from molfiles.

Can you post the MOLfile so that we can examine it to evaluate the possibility of doing so.

tomyan112 commented 4 years ago

Alanine.zip

Alanine.mol
  ChemDraw02162014592D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.0305    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  6  2  0      
  5  7  1  0      
  1  5  1  0      
  1  2  1  0      
  1  3  1  0      
  1  4  1  0      
M  CHG  2   2   1   7  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3   5   6   7
M  SBL   1  1   3
M  SMT   1 COO-
M  SBV   1   3    0.0000   -0.8250
M  END
MikeWilliams-UK commented 4 years ago

@deadlyvices what's your take on this?

MikeWilliams-UK commented 4 years ago

I have had a quick look at the CTAB of the MOLfile and the two O atoms are clearly present. Without reference to the MDL spec I can't tell for certain (as on my phone) but I think the line with the COO at the end may be the function group. The problem we may have is if we do not have a definition for "COO" which from memory we don't how would we arbitrarily translate such groups!