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#1128 Missing P atom types

cdk-1.0.x
closed
nobody
None
5
2013-08-02
2011-04-06
Julio Peironcely
No

I found some molecules in PubChem that contain a P atom, for which there is no atom type defined in CDK.

Discussion

  • P atom types

     
    Attachments
  • This needs a few patches, preferably one for each atom type. I'll try to look at it asap, as this is important. Hybridization information is missing for some types, so anyone who knows a bit about phosphorus is strongly invited to add that info. I will try to make an educated guess.

     
    • status: open --> closed
    • Group: --> cdk-1.0.x
     
  • I think the patch covered all atom types in the PDF.