SMILES :)
SMILES is " Simplified Molecular Input Line Entry System ". Used to translate a chemical's 3D structure into symbols that can easily understood by computer software. Software that used SMILES notation : 1) EPI Suite 2) ECOSAR There are some differences in writing SMILES bonds : 1) - for single bond also can be omitted 2) = for double bond 3) # for triple bond 4) : for aromatic bond also can be omitted SMILES atoms aliphatic or non-aromatic carbon is denoted as C (upper case) atomm inn aromatic ring is denoted as c (lower case) Designaate ring closure with pairs of matching digits, for example : c1ccccc1 (or C1=CC=CC=C1) is Benzene C1CCCCC1 is Cyclohexane For charges in SMILES, it must be written in a []. Examples of SMILES CHARGERS : [H+] [O-] There are some rules to write the Cyclic Structures formula in SMILES. same numbers indicate start and stop of a ring only numbers 1 to 9 are used same number should appear only twic
