Similarity and Fingerprint Analysis

All of the main classes, including OBMol and OBConversion, include example code designed to facilitate using the Open Babel code in real-world chemistry (Fig. 1.31). 

After understanding and practicing the practical approaches and techniques described in the above sections, the reader should be able to draw molecules on a computer and get the SMILES for them. One should also be able to view molecules in 3D for a better understanding of the molecules. In the next section, we describe some advanced techniques which allow us to draw molecular structures on a computer and store them in reusable formats for various chemoinformatics appUcations. 

It is a well-established fact that conunon sub-structural fragments often tend to share similar biological activity. Molecular similarity deals with finding molecules which have a comparable amount of stmctural similarity [65], This is used to find stmctures that are similar to a molecule with less informatioa Molecular similarity is very handy in dmg designing, because it reduces the amount of animal testing, as the recorded data can be extrapolated. In this chapter, we learn the basic concepts of molecular fingerprints, similarity measures, and the use of molecular fingerprints in similarity search. 

Searching a molecule in a database involves matching it against all the molecules present in the database. It requires lots of time and highly expensive computational 

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