Indigo is a universal organic chemistry toolkit. It contains tools for end users, as well as a documented API for developers. It is based on a cheminformatics library that incorporates a number of unique algorithms developed by GGA Software Services, as well as some standard algorithms well known in the cheminformatics world. The API allows developers to integrate Indigo into their C/Java/C#/Python projects. Two Indigo-based Java GUI applications are provided: Legio (combinatorial chemistry) and chemdiff (visual comparison of two SDF or SMILES files). Three Indigo-based command line utilities written in plain C are provided: indigo-depict (molecule and reaction rendering utility), indigo-cano (canonical SMILES generator), and indigo-deco (R-Group deconvolution utility).
libcfp analyzes and parses the syntax of a user-supplied chemical formula in ASCII notation. It does not know anything about the semantics of real world physical element characteristics. But it requires no external library dependencies and uses namespace std:: only. Furthermore, it uses UnitTest++ during development to ensure consistent behavior of formula parsing.
SLD Calculator is a GUI to calculate the characteristics of chemical compounds, especially the Neutron and X-Ray scattering length densities that are often required to know in scattering experiments. Furthermore, it offers internationalization support and is capable of switching the language at runtime.
OpenChrom provides mass spectrometric analysis of chromatographic data, in a way similar to ChemStation from Agilent Technologies. It handles data files from different LC/MS, GC/MS systems and vendors, such as (*.D) chromatograms from Agilent Technologies, Finnigan ITS40 (*.ms), NetCDF (*.cdf), MzXML (*.mzxml), and other formats. It is flexible and can be extended by plugins.
ePeriodique is a graphical application which displays the periodic table of the elements. It shows basic data for each element, pictures, Bohr models, and lattice structures. It tries to use the EFL way and provide two themes, one for the desktop (default) and one for small displays (small).
iNA is a computational tool for quantitative analysis of fluctuations in biochemical reaction networks. Such fluctuations, also known as intrinsic noise, arise due to the stochastic nature of chemical reactions and cannot be ignored for when some molecules are present only in very low copy numbers as is the case in living cells. The SBML-based software computes statistical measures such as means and standard deviations of concentrations within a given accuracy using the analytical system size expansion. The result of iNA’s analysis can be tested against the computationally much more expensive stochastic simulation algorithm.
The mctdhtools project aims to provide a set of routines for easily reading and manipulating the output of the Heidelberg MCTDH code. Its goal is to allow a new user to quickly get started with writing custom analysis programs, and to allow more experienced users to write small, clean, and testable analysis programs, something that seems incompatible with the Fortran-77 code of the Heidelberg MCTDH package.