zadorlab / KinBot Star 59 Code Issues Pull requests Automated reaction pathway search for gas-phase molecules automation chemistry combustion kinetics atmospheric-chemistry potential-energy-surfaces gas-phase-molecules Updated Nov 8, 2025 Python
mitkeng / peas Star 4 Code Issues Pull requests A user-friendly application for precise conformation sampling machine-learning artificial-intelligence computational-chemistry mass-spectrometry python-application workflow-automation structure-prediction autonomy molecular-modeling ion-mobility-spectrometry ensemble-generation energy-minimization-methods gas-phase-molecules conformation-generation conformational-sampling Updated Dec 25, 2025 Jupyter Notebook
mitkeng / SEER Star 3 Code Issues Pull requests Gas phase molecular charge state predictor machine-learning molecule web-application artificial-intelligence computational-chemistry high-throughput python-application structure-prediction molecular-modeling biomolecule protonation ion-mobility-spectrometry energy-minimization-methods gas-phase-molecules Updated Aug 21, 2025 Jupyter Notebook
jbellamycarter / chargePlacer Star 1 Code Issues Pull requests Python implementation of a charge positioning algorithm for gas-phase molecular dynamics molecular-dynamics mass-spectrometry gas-phase-molecules charge-distribution Updated Mar 28, 2022 Jupyter Notebook