GitLab

HPC can be initialized with a simple dict, sign.fit_hpc now accepts hpc_cfg for submitting to any HPC system

added option to get signature as a pandas dataframe with inchikeys as indexes and features as columns

precomputed_triplets function can now be used to create required test-train splits of manually supplied triplets

accessing signature data via the getitem function (square brackets e.g. sign[:]) leaves now the file open (for performance reason), so it is important to close the file esplicitly with sign.close_hdf5() or to use the sign.get_h5_dataset() method instead. If not closed correctly, sucessive writing of the file will give errors.