Hi all,

I want to design a piece of software to model the outcomes of chemical reactions based on statistical and thermodynamic information. What programming interface do I need to use to create this? I am a basic pc user with no previous programming experience but I can learn if I am pointed in the right direction.

If you think you can help me then I am open to all suggestions.

Thanks,

Damien.

Well, this is a C++ forum. How about using C++?

To better answer that question, you may want to consider the desired environment.

Do you want to have interaction with a user and have a pretty Graphical User Interface? If so, you may want to choose a package that comes with a "visual" environment. Something like one of the .NET languages (C# or VB).

Or, maybe you want it to be platform-independent. Then you might choose C++ for a console application or even Java.

So, to summarize, please give us more information and we may be able to help you better.

well the initial idea is to begin inputing the parameters that would be used later. i want to input/archive the values and parameters that could then be used for later formulation. so something basic at first would be ideal. however, the overall aim is to create something that is user friendly and aesthetically pleasing. I want to make something that is easy to edit. As I learn more things, I need to be able to create new functions easily. Eventually I want to use this for two key applications.

1.) the design of nanomachines. 2.) something where any drug can be designed by a computer, simulated on archived environments to determine the outcome without the need for inital experiment.

Here you can input the structure of a key disease protein and ask the computer what structure is required to dismantle it without effecting other known structures i.e. human proteins and such. this kind of thing would take the input of years of known biochemical pathways but eventually inputs could be made with the use of input equipment. I would need something that could be transferred in the future to high power application.

Thanks for your help.

It sounds like you want a library that can be used by numerous applications later, maybe even exported as a DLL.

I would start by creating C++ classes that model the most simple chemical structures and build your way up, testing them in a C++ console program.

Since I know almost nothing about Chemistry, I'll use a cooking example. I might start with a class called Ingredient. I would also create a class called Flour that inherits from Ingredient. I would also have a class called Sugar that also inherits from Ingredient. Then, I might have a class called Recipe that contains a combination of Ingredients.

For a good C++ tutorial, check out this page.

Hope this helps some. Please feel free to ask more questions.