{"repo":"zadorlab/KinBot","free":true,"listed":false,"github":"https://github.com/zadorlab/KinBot","clone":"git clone https://github.com/zadorlab/KinBot.git","description":"Automated reaction pathway search for gas-phase molecules","language":"Python","stars":62,"topics":["automation","kinetics","chemistry","gas-phase-molecules","combustion","atmospheric-chemistry","potential-energy-surfaces"],"license":null,"category":"workflow-automation","readme_excerpt":"KinBot: Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces Description This repository contains the KinBot code version 2.2.1, a tool for automatically searching for reactions on the potential energy surface. If you are using this tool in scientific publications, please reference the following publications: Ruben Van de Vijver, Judit Zádor: KinBot: Automated stationary point search on potential energy surfaces , Comp. Phys. Comm., 2019 , 248, 106947. https://doi.org/10.1016/j.cpc.2019.106947 Judit Zádor, Carles Martí, Ruben Van de Vijver, Sommer L. Johansen, Yoona Yang, Hope A. Michelsen, Habib N. Najm: Automated reaction kinetics of gas-phase organic species over multiwell potential energy surfaces , J. Phys. Chem. A, 2023 , 127, 565–588. https://doi.org/10.1021/acs.jpca.2c06558 We appreciate if you send us the DOI of your published paper that used KinBot, so we can feature it here below. How to Install KinBot can be installed in three different ways: from the PyPI index ( pip install ), from the conda-forge repo ( conda install ), or by cloning this github repo and installing it locally. PyPI pip install kinbot Note KinBot only works with Python = 3.11. To use the FAIRChem/UMA machine-learning interatomic potential backend ( qc = 'fc' ), install the optional fc dependencies (this also pulls in fairchem-core , torch , and a compatible numpy / scipy ): pip install kinbot[fc] The optional plot extra ( matplotlib , pyvis , rdkit ) ","default_branch":null,"files":null,"tree":[],"storefront":"/r/zadorlab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/zadorlab/KinBot/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}