One cool feature in rdkit is the ability to visually highlight the similarity between two given molecules. In another post (Tanimoto Molecular Similarity Experiment) we saw how to find similar molecules using Tanimoto and Morgan Fingerprints. At the end of the experiment we created an image file with the top 20 similar molecules to D-Aspartate … Continue reading Mapping molecule similarity using rdkit
Category: Similarity
Tanimoto Molecular Similarity Experiment
One way to rank and filter molecules from a larger set is to use similarity coefficients. One such way is by using Tanimoto. The experiment below runs similarity tests on a number of molecules using RDKit libraries (http://www.rdkit.org) and Python. Installing RDKit To install RDKit on Ubuntu 14.04 desktop OS, do: sudo apt-get install python-rdkit … Continue reading Tanimoto Molecular Similarity Experiment