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Dannnno / Chemistry

Simulation of organic chemistry reactions has been moved here
https://github.com/PyCAOS/CAOS
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Make this an effective teaching tool #22

Closed Dannnno closed 9 years ago

Dannnno commented 9 years ago

Part of the goal of this program is to have an effective aide for learning organic chemistry - in particular I'd like to be able to show step by step what happens in my program (basically the algorithm it follows to determine what reaction occurs and where. I'm going to use this space to put ideas down as I have them

Dannnno commented 9 years ago

The way I look at it, the application will (eventually) work in a couple of steps.

  1. User enters/draws/whatever a molecule, and various conditions 1a. If the user knows things (like the kind of reaction they're looking for, pkas, etc) they can enter them here
  2. Processing the input - determining if its a valid molecule, analyzing it for pka, nucleophilicity, etc. Generates a list of potential reactions, ideally ordered from most likely to least
  3. Test each hypothesis, storing the results and selecting the most likely (or the first one that has above a certain expected yield, possibly...)
  4. Return this information, visually, to the user.

My idea for what I'd do is some sort of logging operation. I log everything to a file or StringIO object or something, and then this information is parsed in such a way that it can be displayed visually. This is a long way out as only a fraction of step 3 is implemented, and none of the rest