tagirshin/streamlit_molecules_standardization

Example streamlit app for molecules standardization task

Molecules standardization using CGRtools package

This app uses CGRtools package to standardize molecular data. It takes SDF or SMILES input files, checks their structure on valence and aromatic ring errors and applies standardization rules in the folowing order:

1. Convertation of molecule to the kekule form
2. Standardization of functional groups
3. Hidding of explicit hydrogens
4. Convertation of molecule to the aromatic (thiele) form

For additional information, please, refer to the CGRtools documentation.