Re: [Cdk-devel] Reaction Class

[E.L. W. (Egon) <eg...@sc...>]

On Tuesday 22 July 2003 13:27, Kai Hartmann wrote:
> 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 (...)

Already available, as you mention later.

> - direction of the reaction (left to right (fw), right to left (bw),
> bidirectional (bi))
> - stoichiometric coefficents of educts and products

Yes, I need that too...

> - method to reverse whole reactions (fw -> bw & educts -> products and
> vice versa)

That is going to be in a class in cdk.tools...

> - checker for the feasability of a reaction (first stage: Add Hydrogens,
> Atom Count, Electron Count)

Do you mean a tool to check wether the reaction is meaningfull?
mass conversation etc? That's partly, and should be, in the validation
class in cdk.validate... I am working on that too...

> [- maybe optional storage of some constants (kinetic, thermodynamic)]

Yes, that would be interesting too... do above things are solved in two weeks,
because I need it for my project in Cambridge... Kinetics too, but won't
be able to do that in two weeks...

In addition, the Renderer2D will be able to display the concepts discussed
above...

> As I see it, the first two things are already in there.
>
>
> ***SetOfReactions.java:
>
> - Method to turn all bw reactions to fw ones (unification)

In cdk.tools.

> That's all I can think of at the moment. Any other suggestions /
> modifications are welcome.

Good. I'll be online on IRC later today, and implement most of this stuff.

Egon