ChemAssist offers a wide range of features to support researchers with SMILES (Simplified Molecular-Input Line-Entry System) integration. SMILES is a chemical notation that allows a user to define a chemical structure in computer-readable format by describing the structure of chemical species as a string. SMILES strings can be imported for conversion back into two- or three-dimensional drawings and models.
SMILES integration allows users to:
- Add chemical structures to samples in the inventory using SMILES data
- Import molecules with chemical structures as part of the Chemical Registry using SMILES structure.
- Search molecule samples from the registry based on SMILES structure.
- Search reactions from the ELN based on SMILES structure.