How This Workflow Works
This workflow lets users upload a file of chemical compounds and their assay results, select which molecular properties to calculate, and interactively explore and filter the data. Users can then choose which data to include in a downloadable report, making it easier to analyze and share findings.
Key Features:
- Calculate molecular properties for each compound based on user selection.
- Filter and filter compounds interactively using assay results and calculated properties to identify trends and outliers.
- Export customized results, including selected columns and images, to Excel for further analysis or sharing.
Step-by-step:
1. Calculate Molecular Properties:
After uploading a dataset containing chemical structures, users can select the column representing the molecule and choose which molecular properties to compute. The workflow then calculates the selected descriptors for each compound, enabling a deeper understanding of their chemical characteristics.
2. Filter and Visualize Compounds:
Users can interactively explore and filter the dataset to focus on compounds of interest. The workflow then provides visual tools to analyze relationships between molecular properties and assay results, enabling users to view molecular structures, compare assay data, and identify patterns through scatter plots, parallel coordinates, and other visualizations.
3. Select and Export Results:
In the final step, users define which calculated data to include in the output. The workflow compiles the selected information, including molecule images and property values, into a downloadable Excel file for further use.