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Working Paper

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Over 3 years

(5)

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Software Development

Authors

5 results in Keywords: Software Development

Theoretical and Computational Chemistry

ML4Chem: A Machine Learning Package for Chemistry and Materials Science

Muammar El Khatib, Wibe de Jong

Version 1 posted 09 March 2020

1,850

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1

Citations

Theoretical and Computational Chemistry

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann

Version 1 posted 26 June 2019

1,866

Downloads

1

Citations

Theoretical and Computational Chemistry

OMMProtocol: A Command Line Application to Launch Molecular Dynamics Simulations with OpenMM

Jaime Rodríguez-Guerra Pedregal, Lur Alonso-Cotchico, Lorea Velasco-Carneros, Jean-Didier Maréchal

Version 1 posted 10 September 2018

985

Downloads

2

Citations

Theoretical and Computational Chemistry

Stk: An Extendable Python Framework for Automated Molecular and Supramolecular Structure Assembly and Discovery

Lukas Turcani, Andrew Tarzia, Filip Szczypiński, Kim Jelfs

Version 2 posted 10 May 2021

564

Downloads

Theoretical and Computational Chemistry

STK: A Python Toolkit for Supramolecular Assembly

Lukas Turcani, Enrico Berardo, Kim Jelfs

Version 1 posted 12 April 2018

1,483

Downloads

1

Citations