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Subject: Chemistry , Working Paper , Title: OMMProtocol: A Command Line Application to Launch Molecular Dynamics Simulations with OpenMM , Authors: Jaime Rodríguez-Guerra Pedregal, Lur Alonso-Cotchico, Lorea Velasco-Carneros, Jean-Didier Maréchal Version 1 posted 10 September 2018 Show abstract Download 1,134 Downloads 3 Citations
Subject: Chemistry , Working Paper , Title: ML4Chem: A Machine Learning Package for Chemistry and Materials Science , Authors: Muammar El Khatib, Wibe de Jong Version 1 posted 09 March 2020 Show abstract Download 2,099 Downloads 2 Citations
Subject: Chemistry , Working Paper , Title: Stk: An Extendable Python Framework for Automated Molecular and Supramolecular Structure Assembly and Discovery , Authors: Lukas Turcani, Andrew Tarzia, Filip Szczypiński, Kim Jelfs Version 2 posted 10 May 2021 Show abstract Download 1,061 Downloads
Subject: Chemistry , Working Paper , Title: ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data , Authors: Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann Version 1 posted 26 June 2019 Show abstract Download 2,105 Downloads 2 Citations
Subject: Chemistry , Working Paper , Title: STK: A Python Toolkit for Supramolecular Assembly , Authors: Lukas Turcani, Enrico Berardo, Kim Jelfs Version 1 posted 12 April 2018 Show abstract Download 1,714 Downloads 1 Citations