The Gnome Chemistry Utils includes the following programs: a 2D chemical editor (GChemPaint), a chemical calculator (computes raw formule, molar weight, mass composition, and isotopic pattern), a 3D molecule viewer using OpenGL to display molecular models, a crystal structure viewer and editor, a spectrum viewer, and a periodic table of the elements.
Fityk is nonlinear curve-fitting and data analysis software. It allows data visualization, separation of overlapping peaks, and least squares fitting using standard Levenberg-Marquardt algorithm, a genetic algorithm, or Nelder-Mead simplex method. It knows about many functions (mostly bell-shaped, like Gaussian, Loretzian, Pearson 7, Voigt, Pseudo-Voigt, and Doniach-Sunjic) and user-defined functions can be easily added. It also enables background subtracting, data calibration, and task automation with a simple script language. It is mainly used to analyze powder diffraction patterns, chromatography, photoluminescence, infrared, and Raman spectroscopy, but it can be used to fit analytical functions to any kind of data.
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.
GAMGI (General Atomistic Modelling Graphic Interface) is a program to build, view, and analyze atomic strucures such as molecules, crystals, glasses, liquids, etc. It aims to be useful for: the scientific community working in Atomistic Modelling that needs a graphic interface to build input data and to view and analyse output data, calculated with Ab-Initio and Molecular Mechanics programs; the scientific community at large studying chemistry, physics, materials science, geology, etc., that needs a graphic interface to view and analyse atomic structural information and to prepare images for presentations in classes and seminars; teaching chemistry and physics in secondary schools and universities; science promotion in schools, exhibitions and science museums.
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.
cclib is a Python library for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, and PC GAMESS. Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation. cclib also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayer's bond orders.
xylib is a portable C++ library for reading files that contain x-y data from powder diffraction, spectroscopy, or other experimental methods. Supported formats include plain text (CSV or TSV), Crystallographic Information File for Powder Diffraction (pdCIF), Siemens/Bruker UXD, Siemens/Bruker RAW v1/2/3, Philips UDF, Philips RD (raw scan) V3, Rigaku DAT, Sietronics Sieray CPI, DBWS/DMPLOT data file, Canberra MCA, XFIT/Koalariet XDD, RIET7/LHPM/CSRIET/ILL_D1A5/PSI_DMC DAT, Vamas ISO14976, and Princeton Instruments WinSpec SPE.
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).