A series of .py files to procedurally generate alkane and alkene compounds. Also calculates vapour pressures and rate constants for interactive graphs.
Plotly needs to be installed as the graphs will be sent to your account. Please read the installation instructions here, link. Every module in lib also needs to installed to run every file. If you just want to create graphs, then only pickle, pandas, and plotly need to be installed.
- alkanes.py - calculates the alkane compounds
- alkenes.py - calculates the alkenes and removes allenes
- my_funcs.py - functions used in more than one .py file
- group_locs.py - precalculation for adding functional groups
- calc_vps.py - calculates the vapour pressures
- calc_rcs.py - calculates the rate constants
- graph_drawing.py - draws interactive graphs
- save_data/ - storage for pickle files
This project is licensed under the GNU License - see the LICENSE.md file for details