Sub-Structure and Similarity Searches on UsefuChem Molecules

Sub-structure and similarity searches can now be performed on the Useful Chemistry Molecules database. The relevant links are http://showme.physics.drexel.edu:8080/SubStructureSearch/
and http://showme.physics.drexel.edu:8080/SimilaritySearch/.

These web applications use Java servlet technology, running on Apache Tomcat web server. The code for the sub-structure search can be downloaded from here, and the code for the similarity search can be downloaded from here.

Both web applications are additional examples of what can be done with open-source software packages for cheminformatics. The sub-structure search uses the babel command-line processor to extract entries from the usefulchem database, using the SMARTS string entered on the form. The similarity search app uses the CDK library to perform Tanimoto coefficient calculations on the entered SMILES string versus the database.