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#34 SMARTS Component-Level Grouping

2.2
open
Geoff Hutchison
API (57)
8
2014-03-12
2005-03-02
Geoff Hutchison
No

Currently the SMARTS support does not handle component-level
grouping, e.g.:

([#6]).(cc)

Eventually this needs to be supported. In the meantime:
a) The lack of component-grouping should be documented
b) Patterns with component-level grouping should be rejected with
appropriate error messages.

This relates partly to the bug report PR#1119970.

Related

Feature Requests: #6

Discussion

  • Leszek Rupnicki

    Leszek Rupnicki - 2009-01-17

    Any chance this will be working soon?

    Leszek

     

  • Geoff Hutchison

    Geoff Hutchison - 2009-01-17

    Yes, actually. It's not a trivial fix, but I should have some code which implements this fairly soon.

    Any particular reason?

     

  • Leszek Rupnicki

    Leszek Rupnicki - 2009-01-17

    I'm writing chemical manager that is based on OpenBabel through Mychem interface and search of multicomponent structures is essential (practicly every salt (including carboxylic salts) are drawn as two separate structures (kationic and anionic parts) and openbabel enginge for SMARTS can not handle that....yet). So far I'm convincing my users that it's enough to search for just one part and skip the other...

    Thanks

    Leszek