Projects
Molecular Dynamics
Simulating protein dynamics.
PythonBashSLURMHPCGitpixiconda-forgeSciPyUMAPHDBSCANMDAnalysispytrajOpenMMOpenFF ToolkitOpenFF InterchangeopenmmforcefieldsAMBERRDKitPDBFixerAmberToolsNumPyMatplotliblogurupytestRuffbasedpyrightMkDocsmkdocstringsGitHub Actionsrattler-buildsetuptools-scm
View project →Computer-Aided Drug Design
Designing small molecules that target systems.
PythonBashSLURMHPCCLI developmentRDKitNumPypandasPolarsZarrmatplotlibscikit-learnumap-learnBitBirchloguruPyYAMLargparsepytestJupyterMkDocsmkdocs-materialmkdocstringsmkdocs-gen-filesmkdocs-jupyterGNINAGypsum-DLReduceFTMapPyMOLChimeraXMol*pixiGitRuffbasedpyrightMolPortUniProt
View project →Protein Stuctrural Predictions
Predicting protein structures.
PythonBashSLURMHPCBoltz-2Chai-1ColabFold MMseqs2UniProtargparselogururequestsJinja2RDKitPyYAMLSingularityCUDApixi
View project →