The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform
Here, we introduce the ChemicalToolbox, a publicly available web server for performing
cheminformatics analysis. The ChemicalToolbox provides an intuitive, graphical interface for …
cheminformatics analysis. The ChemicalToolbox provides an intuitive, graphical interface for …
Open-source machine learning in computational chemistry
A Hagg, KN Kirschner - … of Chemical Information and Modeling, 2023 - ACS Publications
… To this end, we also include computational chemistry open-source software for generating
… machine learning work, open data, open source (code), and open models, we provide some …
… machine learning work, open data, open source (code), and open models, we provide some …
[PDF][PDF] The ChemicalToolBox–Computational Chemistry in Galaxy
… Furthermore, apart from the features of the ChemicalToolbox itself, the inherent flexibility
of the Galaxy system allows combination of the ChemicalToolbox with existing platforms …
of the Galaxy system allows combination of the ChemicalToolbox with existing platforms …
Cheminformatics Python Microservice (CPM): unifying access to open cheminformatics toolkits
V Chandrasekhar, N Sharma, J Schaub, C Steinbeck… - 2023 - chemrxiv.org
… code changes and toolkit versions. In the CPM container, RDKit and Open Babel
cheminformatics toolkits are accessed natively using Python, while the Chemistry Development Kit (…
cheminformatics toolkits are accessed natively using Python, while the Chemistry Development Kit (…
Cheminformatics Microservice: unifying access to open cheminformatics toolkits
V Chandrasekhar, N Sharma, J Schaub… - Journal of …, 2023 - Springer
… Where a specific functionality provided by the microservice can be achieved in a similar
manner with RDKit, CDK, or Open Babel, the user has the option of employing the toolkit of their …
manner with RDKit, CDK, or Open Babel, the user has the option of employing the toolkit of their …
Free and open source software for computational chemistry education
S Lehtola, AJ Karttunen - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
… In the lack of a universal standard, the interconversion of various input and output file formats
between different programs can be carried out for example with the Open Babel 207 and …
between different programs can be carried out for example with the Open Babel 207 and …
An open source chemical structure curation pipeline using RDKit
… A chemical curation pipeline has been developed using the open source toolkit RDKit. It
comprises three components: a Checker to test the validity of chemical structures and flag any …
comprises three components: a Checker to test the validity of chemical structures and flag any …
AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules
… -solvent quantum chemistry (QC) calculations for arbitrary solutes and solvents in an
open-source framework are still lacking. We developed AutoSolvate, an open-source toolkit, to …
open-source framework are still lacking. We developed AutoSolvate, an open-source toolkit, to …
An open-source molecular builder and free energy preparation workflow
… open science effort to crowd source design of SARS-CoV-2 main protease inhibitors 25 , the
Omega toolkit … In this study, we used the Open Babel software 33 for parsing input structure …
Omega toolkit … In this study, we used the Open Babel software 33 for parsing input structure …
molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.
AS Shved, BE Ocampo, ES Burlova, CL Olen… - 2024 - chemrxiv.org
… of modern chemistry. The adoption and success of data-oriented approaches to chemical
research is … Herein, we introduce the MOLecular LIibrary toolkit, “molli”, which is a Python 3 …
research is … Herein, we introduce the MOLecular LIibrary toolkit, “molli”, which is a Python 3 …