Run the following commands in the terminal:
conda create -n CombiGen python=3.11
conda activate CombiGen
pip install pyqt6==6.10.1 pyqt6-qscintilla==2.14.1 pyqtdarktheme==0.1.7
pip install pandas==2.3.3 rdkit==2025.9.3The listed package versions are the last confirmed working versions.
Use other versions at your own discretion.
Launch the GUI by running src/main.py.
Text entries may contain quotations (e.g. "CCC(O)CN") or not (e.g. CCC(O)CN).
Text entries must be comma-separated when applicable (e.g. CC(C)[NH2:10], CC(C)(C)[NH2:10], [NH2:10]C1CCCCC1).
Whitespace, newline characters, and tab characters are automatically filtered out.
Cores and arrow pushing cannot be left blank.
All other fields may be left blank.
Toggle pareto front cells by clicking or dragging your mouse.
Generated scripts will be saved in script.py.
NOTE: Executing with incompatible values may result in undefined behavior.
An example script is provided in the code editor.
You may paste in your own pre-existing script.
Press "Load Configs" to autofill CombiGen fields by extracting values from the code editor.
NOTE: Scripts that do not follow the generated format may result in undefined behavior.
Output proportion should fall between 0 and 1 inclusive.
Generated SMIRKS are saved in output.csv.
SMIRKS strings can be depicted at the following website:
https://cdb.ics.uci.edu/cgibin/Smi2DepictWeb.py
The following link is provided for running generated scripts and saving results independent of this GUI:
https://colab.research.google.com/drive/1aM069_xXhUgoOAZ5gK61LJIyEz0_YTkj?usp=sharing