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Dannnno / Chemistry

Simulation of organic chemistry reactions has been moved here
https://github.com/PyCAOS/CAOS
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This project is being restarted here

I'm working on an adaptation of this project for a class, and I've decided to take a fundamentally different approach to the design of the system, with a focus on adaptability and extensibility. Many of the features from this repository will eventually make their way to that repository, and future development work will happen there.

pyCAOS - An Organic Chemistry Reaction Simulator

This repository is designed to use Python in the simulation of organic chemistry reactions. The program has several specific goals in particular:

  1. Display an interactive periodic table of the elements that will display basic but key information regarding elements
  2. Display a GUI interface that permits the easy depiction of chemical structures
  3. Predict reaction pathways and product ratios based on the information provided by the user
  4. Perform basic retrosynthetic analysis of compounds
  5. Name compounds as per both the IUPAC and Common standards
  6. Store important data on the device in question or on the cloud
  7. More cool stuff TBD

Current stage of development: Pre-Alpha
Current version: NA
Currently projected date of Alpha release: SoonTM

Testing

All tests can be run from the command line using nose.

Documentation

Documentation is available freely at ReadTheDocs.org. Click the badge above for more information.

Licensing

PyCAOS is licensed under the GPLv3 license.

Copyright (C) 2014, 2015 Dan Obermiller

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses/.