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partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.
http://partridgejiang.github.io/Kekule.js
MIT License
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I tried other methods Inconsistent with the expected results #246

Closed niuzhenjiang closed 2 years ago

niuzhenjiang commented 2 years ago

I tried other methods，There is still an inconsistency between the mol file and my expectations： this is the mol file:


  CDK     08012121382D

  6  5  0  0  0  0  0  0  0  0999 V2000
   -4.5466    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.6250    0.0000 OMe 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END

but in kekule.js : image

i want to show the Superatom OMe , it's really important for me .but i try many method. I beg you to help me solve the problem。

partridgejiang commented 2 years ago

Hi @niuzhenjiang, just using the following standard MOL format data, :)。

mol-2.mol
  ChemDraw07312113122D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.7863   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0      
  5  6  1  0      
  1  2  1  0      
  2  3  1  0      
  3  4  1  0      
  4  5  1  0      
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2   6   7
M  SBL   1  1   2
M  SMT   1 OMe
M  SBV   1   2   -0.7145   -0.4124
M  END

Please note the last few lines defining a subgroup OMe.

niuzhenjiang commented 2 years ago

OKOK，thank you very much ~~