Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Chemical Structure Generator

MassSpecBlocks is open source, web application to manage own user databases of chemical structures like NRPs and to find structures on other chemical projects.

includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis

The templete for the web interactive ESF maps

Bash Script to iterate through .TIF Images in a folder and run the OSRA program to attempt to convert the TIF images into ChemDraw files (.CDXML).