QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets
Rebecca M. Neeser, Clemens Isert, Thijs Stuyver, Gisbert Schneider, Connor W. Coley
Topics & Concepts
Density functional theoryConformational isomerismComputational chemistryReactivity (psychology)chEMBLMoleculeChemistryQuantumSasaComputer scienceDrug discoveryOrganic chemistryPhysicsQuantum mechanicsMedicineAlternative medicineBiologyPaleontologyBiochemistryPathologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics