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carbon monoxide's adjacency list generation is incorrect #126

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goldmanm opened this issue Oct 19, 2016 · 2 comments
Closed

carbon monoxide's adjacency list generation is incorrect #126

goldmanm opened this issue Oct 19, 2016 · 2 comments

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@goldmanm
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The proper Adjacency list for CO is:

    1 C u0 p1 c-1 {2,T}
    2 O u0 p1 c+1 {1,T}

Imputing many of the acceptable names for the compound, like [C-]#[O+] an Adj list that throws an invalid adjacency list error.

   1 C u0 p0 c-1 {2,T}
   2 O u0 p1 c+1 {1,T}

In addition, the drawing of CO with the proper adj list in molecule search is -CO, and I think this may arise from a similar issue.

@nyee
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nyee commented Oct 19, 2016

This issue is closely related to the more major issue: ReactionMechanismGenerator/RMG-Py#489

@mliu49
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mliu49 commented Feb 7, 2018

This appears to be fixed. Inputting [C-]#[O+] gives the correct adjacency list.

@mliu49 mliu49 closed this as completed Feb 7, 2018
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