… 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 …

… Here we present a GNU Parallel based pipeline-POAP that is programmed to run Open Babel
and AutoDock suite under highly optimized parallelization. The ligand preparation module …

… chemical formats. In our case the input is CIF and the output is SMILES. Open Babel has been
chosen because it is open … At the moment of writing this paper Open Babel version 2.4.1 is …

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

… Open Babel is an open-source chemical toolbox intended to be a cross-platform library that
… In summary, Open Babel offers a solution to deal with the growing number of chemical file …

ORBKIT is a toolbox for postprocessing electronic structure calculations based on a highly
modular and portable Python architecture. The program allows computing a multitude of …

… chemical formats. In our case the input is CIF and the output is SMILES. Open Babel has been
chosen because it is open … At the moment of writing this paper Open Babel version 2.4.1 is …

… We present an automated, open source toolkit for the first-principles screening and
discovery of new inorganic molecules and intermolecular complexes. Challenges remain in the …