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Analytical Chemistry

Working Paper

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Connor W. Coley, William H. Green, Klavs F. Jensen

Version 1 posted 05 April 2019

2,427

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Theoretical and Computational Chemistry

Working Paper

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 23 May 2019

783

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1

Citations

Organic Chemistry

Working Paper

68 million natural product-like compound database generated via molecular language processing

Dillon Tay Wei Peng, Naythan Yeo Zhen Xi, Krishnan Adaikkappan, Yee Hwee Lim, Shi Jun Ang

Version 1 posted 12 January 2023

559

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Theoretical and Computational Chemistry

Working Paper

Perception of Chemical Bonds via Machine Learning

Christoph Loschen

Version 2 posted 03 December 2018

1,417

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Theoretical and Computational Chemistry

Working Paper

VSFlow: an open-source ligand-based virtual screening tool

Sascha Jung, Helge Vatheuer, Paul Czodrowski

Version 1 posted 24 May 2022

1,197

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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

1,037

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1

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Theoretical and Computational Chemistry

Working Paper

Computer Aided Recipe Design: Optimization of Polydisperse Chemical Mixtures using Molecular Descriptors

Anja Massolle, Jakob Schneider, Jan Meyer, Christoph Loschen

Version 2 posted 03 November 2023

381

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Theoretical and Computational Chemistry

Working Paper

Scikit-Mol brings cheminformatics to Scikit-Learn

Esben Jannik Bjerrum, Rafał Adam Bachorz, Adrien Bitton, Oh-hyeon Choung, Ya Chen, Carmen Esposito, Son Viet Ha, Andreas Poehlmann

Version 1 posted 06 December 2023

1,131

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan

Version 2 posted 12 September 2023

529

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Biological and Medicinal Chemistry

Working Paper

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

Version 1 posted 26 February 2024

1,069

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1

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Refine Search

10 results in rdkit in Keywords: rdkit

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

68 million natural product-like compound database generated via molecular language processing

Perception of Chemical Bonds via Machine Learning

VSFlow: an open-source ligand-based virtual screening tool

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

Computer Aided Recipe Design: Optimization of Polydisperse Chemical Mixtures using Molecular Descriptors

Scikit-Mol brings cheminformatics to Scikit-Learn

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

10 results in Keywords: rdkit