tag:joss.theoj.org,2005:/papers/tagged/CheminformaticsJournal of Open Source Software2024-03-10T12:27:59ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/50672024-03-10T12:27:59Z2024-03-12T10:21:48ZProject RACCOON: Automated construction of PDB files for polymers and polymer peptide conjugatesacceptedv1.0.12024-01-10 16:52:37 UTC952024-03-10 12:27:59 UTC920246293MoritzL.ObenauerDepartment of Chemistry, Johannes Gutenberg-University Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany0009-0003-8140-9907KaiN.SpauszusDepartment of Chemistry, Johannes Gutenberg-University Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany0009-0006-0650-2273PolBeseniusDepartment of Chemistry, Johannes Gutenberg-University Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany0000-0001-7478-4459FriederikeSchmidInstitute of Physics, Johannes Gutenberg University, Staudingerweg 9, 55128 Mainz, Germany0000-0002-5536-671810.21105/joss.06293https://doi.org/10.5281/zenodo.10776652Jupyter Notebook, Python, Bikeshedhttps://joss.theoj.org/papers/10.21105/joss.06293.pdfcheminformatics, molecular-dynamics-simulatiom, pdb-files, molecular-modelingtag:joss.theoj.org,2005:Paper/48512023-11-05T18:10:00Z2023-11-06T00:00:24ZMachine Learning Validation via Rational Dataset Sampling with astartesacceptedv1.1.3.post12023-10-16 18:19:35 UTC912023-11-05 18:10:00 UTC820235996JacksonW.BurnsCenter for Computational Science and Engineering, Massachusetts Institute of Technology, Department of Chemical Engineering, Massachusetts Institute of Technology, United States0000-0002-0657-9426KevinA.SpiekermannDepartment of Chemical Engineering, Massachusetts Institute of Technology, United States0000-0002-9484-9253HimaghnaBhattacharjeeDepartment of Chemical and Biomolecular Engineering, University of Delaware, United States0000-0002-6598-3939DionisiosG.VlachosDepartment of Chemical and Biomolecular Engineering, University of Delaware, United States0000-0002-6795-8403WilliamH.GreenDepartment of Chemical Engineering, Massachusetts Institute of Technology, United States0000-0003-2603-969410.21105/joss.05996https://doi.org/10.5281/zenodo.8147205Pythonhttps://joss.theoj.org/papers/10.21105/joss.05996.pdfmachine learning, sampling, interpolation, extrapolation, data splits, cheminformaticstag:joss.theoj.org,2005:Paper/18722021-06-23T16:08:27Z2021-06-25T03:08:40ZBacting: a next generation, command line version of Bioclipseaccepted0.0.112020-07-22 08:54:08 UTC622021-06-23 16:08:27 UTC620212558EgonWillighagenDept of Bioinformatics - BiGCaT, NUTRIM, Maastricht University0000-0001-7542-028610.21105/joss.02558https://doi.org/10.5281/zenodo.4942022Javahttps://joss.theoj.org/papers/10.21105/joss.02558.pdfbioinformatics, cheminformatics, Bioclipsetag:joss.theoj.org,2005:Paper/13762020-08-17T17:32:48Z2021-02-15T11:31:20ZCocktail Shaker: An open source drug expansion and enumeration library for peptidesacceptedv1.1.02019-11-25 05:33:03 UTC522020-08-17 17:32:48 UTC520201992SulimanSharifNone0000-0002-1342-925810.21105/joss.01992https://doi.org/10.5281/zenodo.3981540Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.01992.pdfCheminformatics, RDKit, Peptides