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#9 Allow Rgroup 'Rnumber' entry in SMILES pattern

open
6
2004-09-06
2004-06-11
No

Allow Rgroup entry in SMILES patterns, analogue to
Rgroup entries in SDF files.

Please check at first if there exists not already a
'standard' entry type for such things.

Regards, Joerg

Discussion

  • Logged In: YES
    user_id=169818

    If anyone has time this is not that difficult to implement,
    if having a closer look at:
    joelib/src/joelib/io/types/MDLSD.java
    joelib/src/joelib/smiles/JOESmilesParser.java
    Only 'Rnumber' entries should be parsed and stored in
    'RgroupDescriptors ' as done by MDLSD.java
    Then you can use e.g. the
    joelib/src/joelib/molecule/generation/MolGenerationHelper.java
    to attach Rgroups to this scaffold.

     
  • Logged In: YES
    user_id=169818

    Additional request for group contribution prediction, but in
    this request the R-SMILES entry was requested as radical ?
    So we must at first decide what R means in general.

     
    • priority: 1 --> 6