Chiefly comprises two networks. [DMPNN, FFNN]
SMILES (Simplified Molecular Input Line Entry System) notation is a widely used and compact way to represent. the structure of chemical compounds, including organic molecules.
Here are some SMILES Notations
Methane (CH4):
SMILES Notation: C Ethanol (C2H5OH):
SMILES Notation: CCO Water (H2O):
SMILES Notation: O Benzene (C6H6):
SMILES Notation: c1ccccc1 Caffeine (C8H10N4O2):
SMILES Notation: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
In SMILES notation, each character or combination of characters represents specific atoms and bonds in the molecule's structure. Some common SMILES conventions include:
Elements are represented by their atomic symbols (e.g., C for carbon, O for oxygen). Single bonds are typically implied between adjacent atoms (e.g., CO represents a single bond between carbon and oxygen). Double bonds are represented by = (e.g., C=C for a double bond between two carbon atoms). Triple bonds are represented by #. Aromatic rings are enclosed in lowercase letters (e.g., c1ccccc1 for benzene).