Calculates Hamaker coefficient,interaction free energy,force,torque.
Metabolite identification via machine learning.
MolTPC provides a solution for fully automatic tautomer enumeration.
Avalon Toolkit for SMILES-based cheminformatics services
Command-line, PubChem PUG client, written in Python
Comprehensive thermal analysis software package
Command-line, PubChem PUG client, written in Python
Data Processing and Analysis for X-ray Spectroscopy and More
3D Virtual Screening Viewer
A Tk frontend to MD trajectories analysis program carma
Magneto is a wxWidgets based viewer for NMR spectra.
BiMS (biclustering for mass spectrometry data) is a Java application d
A tool for Navigating in Chemical Space
An extensible GUI for computational chemistry codes
Utilities for fast input of chemical formulae and equations.
Chemical Engineering process simulations program
A pipeline for quantitative proteomics based upon isobaric tags