#145 SMILESWriter can save aromatic SMILES

Accepted
closed
nobody
None
5
2012-10-28
2009-12-28
No

The attached patches make it possible to have the SMILESWriter create SMILES with the useAromaticity flag set.

Aimed at master.

0001 adds the missing unit test class for the SMILESWriter.
0002 adds the new feature + matching unit test.

Discussion

  • Rajarshi Guha

    Rajarshi Guha - 2009-12-29

    Patch looks good, but the second path fails to apply:

    guhar@Rajarshi-Guha-MacBook-Pro:~/src/cdk [smi]$ git am -s ~/Downloads/0002-Added-IO-option-to-allow-saving-aromatic-SMILES.patch
    Applying: Added IO option to allow saving aromatic SMILES
    error: patch failed: src/main/org/openscience/cdk/io/SMILESWriter.java:44
    error: src/main/org/openscience/cdk/io/SMILESWriter.java: patch does not apply
    Patch failed at 0001 Added IO option to allow saving aromatic SMILES

    This is on a branch derived from master

     
  • Egon Willighagen

    New patches against current master are now attached.

     
  • Rajarshi Guha

    Rajarshi Guha - 2010-01-14

    Patch looks good, applied to master and pushed

     

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