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Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,601

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Theoretical and Computational Chemistry

Working Paper

Distributed Representation of Chemical Fragments

Suman Chakravarti

Version 1 posted 20 October 2017

872

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Biological and Medicinal Chemistry

Working Paper

PubChem and ChEMBL Beyond Lipinski

Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond

Version 2 posted 15 February 2019

1,292

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Biological and Medicinal Chemistry

Working Paper

A Probabilistic Molecular Fingerprint for Big Data Settings

Daniel Probst, Jean-Louis Reymond

Version 1 posted 09 October 2018

1,089

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Organic Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

Version 1 posted 22 November 2022

407

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1

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Theoretical and Computational Chemistry

Working Paper

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 2 posted 09 June 2022

1,169

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1

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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

1,070

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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

688

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Theoretical and Computational Chemistry

Working Paper

Fast Substructure Search in Combinatorial Library Spaces

Thomas Liphardt, Thomas Sander

Version 1 posted 17 February 2023

500

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Theoretical and Computational Chemistry

Working Paper

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

4,869

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11 results in Fingerprints in Keywords: Fingerprints

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Distributed Representation of Chemical Fragments

PubChem and ChEMBL Beyond Lipinski

A Probabilistic Molecular Fingerprint for Big Data Settings

Data-driven Reaction Template Fingerprints

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

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

Scikit-Mol brings cheminformatics to Scikit-Learn

Fast Substructure Search in Combinatorial Library Spaces

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

11 results in Keywords: Fingerprints