What is meant by Structure derivation?
The term "structure derivation" refers to the process of determining the chemical structure of a molecule from its chemical formula or other underlying data. In chemical informatics and structural chemistry, this often involves converting molecular formulas or descriptions into a graphical representation of their structure, showing the bonding and spatial arrangement of atoms within the molecule.
Typical software functions in the area of "structure derivation":
- Structure Visualization: Displaying the chemical structure of a molecule based on input molecular formulas or other structural data.
- Automatic Structure Recognition: Identifying and deriving the chemical structure from molecular formulas, SMILES notations, or InChI keys.
- Structure Optimization: Calculating and displaying the most stable structure of a molecule considering energetic and steric factors.
- Collision Analysis: Performing calculations to verify the compatibility and stability of the derived structure in various configurations.
- Conformer Generation: Generating and displaying all possible spatial conformations of a molecule.
- Error Detection and Correction: Identifying and correcting errors or inconsistencies in the derived structure.
- Comparison and Analysis: Comparing the derived structure with existing structures in databases to identify similar or known compounds.