SMILES (Simplified Molecular-Input Line-Entry System) is a widely line notation used to represent molecular structures. The text representing a molecular structure is typically referred to as a SMILES string. SMILES strings can be used as input for many chemical software programs. Cranium and Synapse can generate SMILES strings for all stored molecular structures.
The following window displays example output files containing SMILES strings.
|Browse button for entering the name of the destination file.
|List of chemicals selected for which SMILES strings will be generated.
Option specifying values will be written in the
|The text used to separate names and SMILES strings in the destination file. The two options are the tab character and the space character.
|SMILES strings contain symbols for atoms and bonds. The inclusion of the symbol for single bonds, i.e., the '-' character, is optional.
The following input files were generated by exporting the molecular structures of approximately 350 common fragrance and flavor chemicals.
|A text file containing SMILES strings and chemical names for approximately 350 common fragrance and flavor chemicals.
|A text file containing SMILES strings for approximately 350 common fragrance and flavor chemicals.
|Estimating Chemical Properties
|a short video demonstrating how to estimate the physical properties of pure chemical using either Synapse or Cranium.
|Estimating Mixture Properties
|a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.
|Getting Started using Cranium
|provides a quick tour of Cranium's capabilities including physical property estimation and a discussion of structure editing.
|Getting Started using Synapse
|provides a quick tour of Synapse's capabilities including examples of chemical product design.