Chemical Curator

Proper chemical curation is a crucial step in Quantitative Structure–Activity Relationship (QSAR) development. This module cleans and prepares chemical structures using the following steps. The curated dataset will be available in the “Select Dataset” dropdown below. If Create New Dataset is selected, the curated file will appear with the name <input_filename>_curated:

1. Check and clean chemical structures.
2. Standardize chemical representation (e.g., update valencies, remove charges).
3. Strip salts and solvents; remove mixtures by retaining the parent non-salt/non-solvent component.
4. Merge or remove duplicate structures.