This Data App allows to calculate molecular properties of compounds and explore them in the context of their assay test results.
Users can upload a file containing compounds (represented either as SMILES or SDF) and their assay readouts (two fluorescent stainings). After selecting the column that contains the molecule representation and the molecular properties to be calculated, the data can be explored and filtered interactively. In the last step, users can define which columns from the original input table and which newly created data (molecule images and one row for each selected molecular property) to include in the result, which can be downloaded as an Excel file.
