Part III: Model building for the prediction of boiling point Using the SMILES String. (Calculating Surface area component (TPSA), XlogP and AlogP and predicting boiling point through Linear Regression analysis)

Part II: Basic Structural Analysis Using the SMILES String (Number of Atoms and Bonds, Visualization of the Molecule, Adding information to the molecules, Sub Structure Matching).

Part I: Basic Compound Analysis Using the Molecular formulae (Mass Calculation, Identification of Different Number of isotopes, Identification of different number of isobars).

Project