chemicalchecker.tool.targetmate.io

Input/output function utilities

Functions

data_from_disk
data_to_disk
filter_validity
read_data	Read data.
read_inchi_from_multiple_data	Read inchi from multiple datasets
read_molecules_from_multiple_data	Read molecules from multiple datasets
read_smiles_from_multiple_data	Read smiles from multiple datasets
reader
reassemble_activity_sets	Reassemble activity sets, relevant when sampling from Universe

Classes

Explanation	Shapley explanation results
InchiData	A simple Inchi data container
InputData	A simple input data class
MoleculeData	A simple molecule data container
Prediction	A simple prediction class
SmilesData	A simple smiles data container