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#179 collapsing of groups

open
nobody
cdk.render (13)
5
2012-10-23
2012-05-29
Ralf Stephan
No

This can include:
1. similar to the end-methyl mode, collapsing of alkyl-, phenyl-, and more well known groups to e.g. C2H5-, C6H5- or other well known sum formulae
2. replacement with well-known textual abbreviations like Boc (all protective groups for example)
3. of course, a mode for abbrev. amino acids

Discussion

  • Ralf Stephan
    Ralf Stephan
    2012-06-02

    add to point 1: -NO2, -CO-, -COH, -COOH

     
  • Relevant code in the CDK is the FragmentAtom.java.

     
  • John May
    John May
    2012-10-23

    • Request for close -
      Reason: FragmentAtom provides this feature?