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9 results in Keywords: Python package

Theoretical and Computational Chemistry

Working Paper

Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling

Samuel Lotz, Alex Dickson

Version 1 posted 14 August 2020

538

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Theoretical and Computational Chemistry

Working Paper

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann

Version 2 posted 09 June 2021

651

Downloads

Theoretical and Computational Chemistry

Working Paper

Helixvis: Visualize α-Helical Peptides in Python

Vigneshwar Subramanian, Raoul Wadhwa, Regina Stevens-Truss

Version 1 posted 16 November 2020

581

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Theoretical and Computational Chemistry

Working Paper

RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

Dimitar Georgiev, Simon Vilms Pedersen, Ruoxiao Xie, Álvaro Fernández-Galiana, Molly M. Stevens, Mauricio Barahona

Version 1 posted 05 July 2023

658

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Theoretical and Computational Chemistry

Working Paper

Reproducible MS/MS library cleaning pipeline in matchms

Niek F. de Jonge, Helge Hecht, Justin J. J. van der Hooft, Florian Huber

Version 1 posted 27 November 2023

376

Downloads

Theoretical and Computational Chemistry

Working Paper

Perturbation Free-Energy Toolkit: Automated Alchemical Topology Builder and Optimized Simulation Update Scheme

Drazen Petrov

Version 1 posted 15 April 2021

544

Downloads

Theoretical and Computational Chemistry

Working Paper

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama

Version 2 posted 03 February 2023

664

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Christopher Walker, Garrett Meek, Theodore Fobe, Michael R. Shirts

Version 1 posted 28 May 2021

233

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Analytical Chemistry

Working Paper

MSIGen: An Open-Source Python Package for Processing and Visualizing Mass Spectrometry Imaging Data

Emerson Hernly, Hang Hu, Julia Laskin

Version 1 posted 06 May 2024

292

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9 results in Python package in Keywords: Python package

Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Helixvis: Visualize α-Helical Peptides in Python

RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

Reproducible MS/MS library cleaning pipeline in matchms

Perturbation Free-Energy Toolkit: Automated Alchemical Topology Builder and Optimized Simulation Update Scheme

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

MSIGen: An Open-Source Python Package for Processing and Visualizing Mass Spectrometry Imaging Data

9 results in Keywords: Python package