FMOkit is a command-line toolkit written in Python for both preprocessing and postprocessing of Fragment Molecular Orbital(FMO) calculations. Generates GAMESS input files for FMO calculations from the ...
Organizations have a wealth of unstructured data that most AI models can’t yet read. Preparing and contextualizing this data ...
Simplify complex datasets using Principal Component Analysis (PCA) in Python. Great for dimensionality reduction and ...