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Analytical Chemistry

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open-source tool

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4 results in Keywords: open-source tool

Analytical Chemistry

DECIMER Segmentation - Automated Extraction of Chemical Structure Depictions from Scientific Literature

Kohulan Rajan, Henning Otto brinkhaus, Maria Sorokina, Achim Zielesny, Christoph Steinbeck

Version 2 posted 17 February 2021

494

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Theoretical and Computational Chemistry

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel Smith, Lori Burns, Andrew Simmonett, Robert Parrish, Matthew Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew James, Susi Lehtola, Jonathon Misiewicz, Maximilian Scheurer, Robert Shaw, Jeffrey Schriber, Yi Xie, Zachary Glick, Dominic Sirianni, Joseph O'Brien, Jonathan Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin Pritchard, Bernard Brooks, Henry Schaefer, Alexander Sokolov, Konrad Patkowski, Eugene DePrince, Ugur Bozkaya, Rollin King, Francesco Evangelista, Justin Turney, Thomas Crawford, David Sherrill

Version 1 posted 05 March 2020

1,667

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3

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ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Adarsh Kalikadien, Evgeny A. Pidko, Vivek Sinha

Version 3 posted 01 December 2021

1,076

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Theoretical and Computational Chemistry

BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

Jeffrey Mendenhall, Benjamin Brown, Sandeepkumar Kothiwale, Jens Meiler

Version 1 posted 09 April 2020

866

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