ChemoPy

ChemoPy: freely available python package for computational biology and chemoinformatics.

What's this

For the google code is out of service, users can not download Chemopy by http://code.google.com/p/pychem/downloads/list. Here is a new repository for ChemoPy.

ChemDes in an online computational platform based on Chemopy, which is free for users without programming skills.

Introduction

Molecular representation for small molecules has been routinely used in QSAR/SAR, virtual screening, database search, ranking, drug ADME/T prediction and other drug discovery processes. To facilitate extensive studies of drug molecules, we developed a freely available, open-source python package called chemoinformatics in python (ChemoPy) for calculating the commonly used structural and physicochemical features. It computes 16 drug feature groups composed of 19 descriptors that include 1135 descriptor values. In addition, it provides seven types of molecular fingerprint systems for drug molecules, including topological fingerprints, electro-topological state (E-state) fingerprints, MACCS keys, FP4 keys, atom pairs fingerprints, topological torsion fingerprints and Morgan/circular fingerprints. By applying a semi-empirical quantum chemistry program MOPAC, ChemoPy can also compute a large number of 3D molecular descriptors conveniently.

Download

You can download here or contact [email protected] to get the code.