Extention

ChemTree is a web-based tool, which is easy to set up on any computer with Python 2.7. The visualization part can be view on any computer with a modern browser (tested on the latest Google Chrome, Internet Explorer and Safari). We recommend Google Chrome for the large graph visualization, because of the computational intensity of force directed graph.

Users can extend ChemTree in the following ways. 1. simple extension: researchers could include many metrics for a molecule as columns of input file (like Ki, side effect, etc). The program will treat them as activities. 2. powerful extension: developers can calculate more properties within backend program, by changing TreeBuild.py file. The properties are currently calculated by RDKit, which is capable for 57 descriptors[1]. For more descriptors, we recommend MOE or PaDEL.

[1] http://www.rdkit.org/Python_Docs/rdkit.Chem.rdMolDescriptors-module.html#CalcKappa1