Predyketide is a stand-alone desktop application which provides a way to observe the resulting structure per elongation of the polyketide chain, and predict the most possible natural product structure. This tool can be helpful in the discovery of new drugs requiring lesser time and effort.
The project uses the cdk v.1.5 and cdk-jchempaint-26.
After four years, I just revisited this code and I am so ashamed of how my older self codes. But, I am planning to rework it on my free time:
- Migrate to Python
- Improve implementation design and optimize
- Incorporate RNN-LSTM