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Theoretical and Computational Chemistry

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molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.

Alexander S. Shved, Blake E. Ocampo, Elena S. Burlova, Casey L. Olen, N. Ian Rinehart, Scott E. Denmark

Version 2 posted 12 August 2024

920

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Theoretical and Computational Chemistry

Working Paper

MolPipeline : A python package for processing molecules with RDKit in scikit-learn

Jochen Sieg, Christian Wolfgang Feldmann, Jennifer Hemmerich, Conrad Stork, Frederik Sandfort, Philipp Eiden, Miriam Mathea

Version 1 posted 19 April 2024

1,034

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1

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Analytical Chemistry

Working Paper

ChemPrice, a Python package for automated chemical price search

Murat Cihan Sorkun, Baptiste Saliou, Süleyman Er

Version 1 posted 22 January 2024

401

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1

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Theoretical and Computational Chemistry

Working Paper

autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis

Dennis Svatunek, Kendall N. Houk

Version 2 posted 21 May 2019

1,637

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Theoretical and Computational Chemistry

Working Paper

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

Jacob Boes, Osman Mamun, Kirstin Winther, Thomas Bligaard

Version 1 posted 08 November 2018

872

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Theoretical and Computational Chemistry

Working Paper

Complex Excited State Polarizabilities in the ADC/ISR Framework

Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk R. Rehn

Version 2 posted 14 May 2020

601

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Theoretical and Computational Chemistry

Working Paper

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

1,785

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4

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Chemical Education

Working Paper

Customized Software Environment for Remote Learning: Providing Students a Specialized Learning Experience

Thomas Gerlach, Lukas Schauer, Michael Rademacher, Wolfgang Heiden, Karl Kirschner

Version 1 posted 07 April 2021

343

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Organic Chemistry

Working Paper

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

Alexandre Brethomé, Stephen P. Fletcher, Robert Paton

Version 1 posted 26 September 2018

1,560

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practices

Anthony Wang, Ryan Murdock, Steven Kauwe, Anton Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin Persson, Taylor Sparks

Version 1 posted 06 May 2020

2,676

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1

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51 results in python in Keywords: python

molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.

MolPipeline : A python package for processing molecules with RDKit in scikit-learn

ChemPrice, a Python package for automated chemical price search

autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

Complex Excited State Polarizabilities in the ADC/ISR Framework

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

Customized Software Environment for Remote Learning: Providing Students a Specialized Learning Experience

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practices

51 results in Keywords: python