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Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

Christopher Woods, Lester Hedges, Adrian Mulholland, Maturos Malaisree, Paolo Tosco, Hannes Loeffler, Miroslav Suruzhon, Matthew Burman, Sofia Bariami, Stefano Bosisio, Gaetano Calabro, Finlay Clark, Antonia Mey, Julien Michel

Version 1 posted 30 January 2024

146

Downloads

Analytical Chemistry

Working Paper

PFΔScreen – An open-source tool for automated PFAS feature prioritization in non-target HRMS data

Jonathan Zweigle, Boris Bugsel, Joel Fabregat-Palau, Christian Zwiener

Version 1 posted 26 September 2023

461

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2

Citations

Theoretical and Computational Chemistry

Review

Open data and algorithms for open science in AI-driven molecular informatics

Henning Otto Brinkhaus, Kohulan Rajan, Jonas Schaub, Achim Zielesny, Christoph Steinbeck

Version 2 posted 11 January 2023

808

Downloads

Nanoscience

Working Paper

HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations

Bryan Wong, Cameron Chevalier

Version 2 posted 11 March 2022

566

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Analytical Chemistry

Working Paper

MAYGEN - an Open-Source Chemical Structure Generator for Constitutional Isomers Based on the Orderly Generation Principle

Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck

Version 2 posted 03 May 2021

755

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Theoretical and Computational Chemistry

Working Paper

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Filipp Furche

Version 2 posted 05 December 2022

339

Downloads

Catalysis

Working Paper

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

Himaghna Bhattacharjee, Jackson Burns, Dionisios Vlachos

Version 5 posted 14 October 2022

1,528

Downloads

Nanoscience

Working Paper

SHORYUKEN: An Open-Source Software Package for Calculating Nonlocal Exchange Interactions in Nanowires

Yuan Chen, Simon Sandhofer, Bryan Wong

Version 1 posted 05 April 2024

76

Downloads

Theoretical and Computational Chemistry

Working Paper

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

Kota Hanasaki, Zulfikhar Ali, Min Choi, Mauro Del Ben, Bryan Wong

Version 1 posted 07 December 2022

306

Downloads

Analytical Chemistry

Working Paper

DeltaPCA: A Statistically Robust Method for Detecting Protein Analyte Binding to Aptamer-Functionalised Nanoparticles using Surface-Enhanced Raman Spectroscopy

Fiona Given, Tamsyn Stanborough, Mark Waterland, Deborah Crittenden

Version 1 posted 13 September 2021

201

Downloads

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10 results in Open-source software in Keywords: Open-source software

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

PFΔScreen – An open-source tool for automated PFAS feature prioritization in non-target HRMS data

Open data and algorithms for open science in AI-driven molecular informatics

HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations

MAYGEN - an Open-Source Chemical Structure Generator for Constitutional Isomers Based on the Orderly Generation Principle

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

SHORYUKEN: An Open-Source Software Package for Calculating Nonlocal Exchange Interactions in Nanowires

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

DeltaPCA: A Statistically Robust Method for Detecting Protein Analyte Binding to Aptamer-Functionalised Nanoparticles using Surface-Enhanced Raman Spectroscopy

10 results in Keywords: Open-source software