… We introduce a fragment-based coordinate generation implementation for Open Babel, a
widely-used open source toolkit for cheminformatics. The new implementation improves speed …

Here, we introduce the ChemicalToolbox, a publicly available web server for performing
cheminformatics analysis. The ChemicalToolbox provides an intuitive, graphical interface for …

… 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 …

… Furthermore, apart from the features of the ChemicalToolbox itself, the inherent flexibility
of the Galaxy system allows combination of the ChemicalToolbox with existing platforms …

… 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 (…

… 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 …

… 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 …

… 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 …

… -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 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 …