[Cdk-devel] [ jchempaint-Feature Requests-861617 ] Have CDK guess atom-atom mapping

[SourceForge.net <no...@so...>]

Feature Requests item #861617, was opened at 2003-12-17 13:38
Message generated for change (Comment added) made by shk3
You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=360084&aid=861617&group_id=10084

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: None
Group: None
>Status: Closed
Priority: 5
Private: No
Submitted By: Egon Willighagen (egonw)
>Assigned to: Stefan Kuhn (shk3)
Summary: Have CDK guess atom-atom mapping

Initial Comment:
Have JCP use CDK to guess the best mapping in 
reactions. The pseudo code is straightforward: 
1. match all reactants against all products 
(the larger the common substructure, the better the 
match) 
2. decide which reactants match against which 
products 
3. then proceed in mapping atoms for each 
reactant-product pair 
This will leave gaps of moved atom groups. It is 
reported to give a surprising variety of possible 
maps in many reactions and the result is not easy to 
extract without human moderation. 
Therefore, it might be guided by mappings manually 
set by the user, possibly in a interactive manner: 
1. give the above method a try 
2. if fails, have user select 1 or a few atom atom 
mappings 
3. continue with step 1. 
 

----------------------------------------------------------------------

>Comment By: Stefan Kuhn (shk3)
Date: 2009-11-23 16:35

Message:
Moved to new tracker, #24

----------------------------------------------------------------------

You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=360084&aid=861617&group_id=10084