This project contains a modified version of the SIMPOL project (https://github.com/stakahama/aprl-ssp/) SIMPOL is used to estimate vapor pressures and relies on identifying a number of molecular functional groups/features https://acp.copernicus.org/articles/8/2773/2008/

The original project was written in python2. Hilda Sandström has changed a few instances to be python3 compatible to be able to run, but there might still be parts with py2 syntax. Added an init file and packaged parts of substructure_search.py as functions.

data examples: example scripts from aprl-ssp validation: files to test code on output: directory to write analysis output to scripts aprl-ssp - the modified simpol package fingerprints - files to interpret MACCS keys and do some analysis on MACCS notebooks contains a notebook for testing the simpol code and extracting statistics on the occurance of groups/features used by simpol.

Example run:

example: run scripts/aprl_ssp/substructure_search.py -d -g SIMPOLgroups_sane.csv -i data/validation/apinenemech.csv -o data/output/apinenemech_SIMPOLgroups_1.csv

Linus Lind Parts of software used in the making of Bachelor's thesis: -Molecular descriptor engineering for machine learning predictions in atmospheric science- Changes Dec 2023: Addition of SIMPOL group analysis and generation and MACCS stats. Enumerate SMARTS patterns to CSV.