[Cdk-devel] Reaction Class

[Kai H. <Kai...@Un...>]

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