Re: [Cdk-devel] Reaction Class

[Oliver H. <oli...@th...>]

Hi,

I think what would be quite usefull to have the graph re-write rules in the 
reaction.  I.e. what did we do to the reactantant graphs to arrive at the 
product graphs.  In it's simplest form this would be a set of what bonds are 
broken and what bonds are formed and what order they have to occur in.

This could then be used to clasify reactions and a way to create new 
reactions.  You could have a factory class that contains a method that acceps 
a list of molecules which are the reactants and the re-write rules and 
returns a Reaction class.

Olli

On Tue, 22 Jul 2003 11:27 pm, Kai Hartmann wrote:
> Hi,
>
> Egon and I were talking about the Reaction class and what should be
> inside. My suggestions:
>
> ***Reaction.java:
>
> - Set of Educts (maybe SetOfMolecules ?)
> - Set of Products (...)
> - direction of the reaction (left to right (fw), right to left (bw),
> bidirectional (bi))
> - stoichiometric coefficents of educts and products
> - method to reverse whole reactions (fw -> bw & educts -> products and
> vice versa)
> - checker for the feasability of a reaction (first stage: Add Hydrogens,
> Atom Count, Electron Count)
> [- maybe optional storage of some constants (kinetic, thermodynamic)]
>
> As I see it, the first two things are already in there.
>
>
> ***SetOfReactions.java:
>
> - Method to turn all bw reactions to fw ones (unification)
>
>
> That's all I can think of at the moment. Any other suggestions /
> modifications are welcome.
>
> Bye,
>
> Kai
>
>
>
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