bugBKChem - Bugs: bug #19090, provide a toggle switch for atomic...


bug #19090: provide a toggle switch for atomic fusion

Submitted by:  None
Submitted on:  Mon 19 Feb 2007 11:25:05 AM UTC  
Category:  None Severity:  3 - Normal
Item Group:  None Status:  In Progress
Privacy:  Public Assigned to:  Beda Kosata <beda>
Open/Closed:  Open

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Thu 22 Feb 2007 06:35:45 AM UTC, comment #1: 

This is a good idea and a simple solution to this problem. I will try to implement it.

Beda Kosata <beda>
Project AdministratorIn charge of this item.
Mon 19 Feb 2007 11:25:05 AM UTC, original submission:  

often, when bkchem does not know where to put all atoms from a SMILES/Inchi structure, it puts them in the same place as others already there. Then, they are fused automatically to one by the algorithm that has this task. This is very unfortunate because (if this fusion algorithm would be switched off) one could at least, by hand, put the atoms in the right positions. But not so, the work is wasted.

Solution: provide a toggle switch for the atomic fusion behaviour



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    Follow 2 latest changes.

    Date Changed by Updated Field Previous Value => Replaced by
    2007-02-22 beda StatusNone => In Progress
        Assigned toNone => beda

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