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#1266 DeduceBondSystemTool in master outdated

master
open
nobody
None
5
2013-09-23
2012-10-22
Egon Willighagen
No

The DeduceBondSystemTool in master is outdated compared to the patches in cdk-1.4.x.

The following patches have not been ported to master yet:

47d65be7fe1ef47a4b6ae81f2e16e12e776f7fac
d4c4af23a3f3451ebd91de31d4f96890122d9b44
1e936d078562c392cb493928ff13ff397a48a129
6a1100c2b11046f1826e96c82af97bf7d2cbbc9d
0a981a4cc28fd06dd8ea95204de689399bef26e3

Related

Bugs: #1266

Discussion

  • John May

    John May - 2013-09-23

    Shall we remove this class? It's very restrictive IIRC - 5,6,7 member rings?

     

  • Egon Willighagen

    Egon Willighagen - 2013-09-23

    Are you happy enough with Klas' tool?

     

  • John May

    John May - 2013-09-23

    No but I am with my own :-)

     

  • Egon Willighagen

    Egon Willighagen - 2013-09-23

    Then let's leave the DeduceBondSystemTool in until we know for sure that Klas' tool that at least equally good...

     

  • John May

    John May - 2013-09-23

    Which one is Klas's AtomTypeAwareSaturationChecker (that definably needs a rename) or FixBondOrders? If it's the first then that one is really good and much better anything by a mile but...

    • it will fix pyrrole etc without complaining which isn't correct
    • requires atom typing which is a pain
    • SINGLE_OR_DOUBLE flags - these could easily be assign by the tool before it's invoked and only used internally

    If you're okay with that I would remove DeduceBondSystemsTool (and possibly FixBondOrders).

    J

    On 23 Sep 2013, at 21:17, Egon Willighagen egonw@users.sf.net wrote:

    Then let's leave the DeduceBondSystemTool in until we know for sure that Klas' tool that at least equally good...

    [bugs:#1266] DeduceBondSystemTool in master outdated

    Status: open
    Created: Mon Oct 22, 2012 08:16 AM UTC by Egon Willighagen
    Last Updated: Mon Sep 23, 2013 08:13 PM UTC
    Owner: nobody

    The DeduceBondSystemTool in master is outdated compared to the patches in cdk-1.4.x.

    The following patches have not been ported to master yet:

    47d65be7fe1ef47a4b6ae81f2e16e12e776f7fac
    d4c4af23a3f3451ebd91de31d4f96890122d9b44
    1e936d078562c392cb493928ff13ff397a48a129
    6a1100c2b11046f1826e96c82af97bf7d2cbbc9d
    0a981a4cc28fd06dd8ea95204de689399bef26e3

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    Related

    Bugs: #1266

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