軟體列表

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.

複数のプロシージャ マルチ プラットフォーム電子スペクトル評価プログラム、原子物理学と XPS/UPS 分光のための特別なオプションを持つ。

Chemtool is a GTK+-based 2D chemical structure editor for X11. Drawings can be exported in XFig format for further annotation, or as Postscript files (using xfig's companion program transfig). A set of sample molecular structure drawings is included in the archive.

The Biochemical ALgorithms Library (BALL) is a
framework for rapid application development in
molecular modeling and structural bioinformatics.
BALL provides an extensive set of data structures
as well as classes for molecular mechanics,
advanced solvation methods, comparison and
analysis of protein structures, file
import/export, NMR shift prediction, and
visualization. Its extensibility results from an
object-oriented and generic programming approach.

XDrawChem is a program for drawing chemical
structures. Features include fixed length and
fixed angle drawing, a ring tool to automatically
draw rings, automatic alignment of structures in
reactions, 2D structure diagram generation, and 3D
structure conversion. It can access structures in
the PubChem compound database by name, CAS number,
or formula. It can output InChI for structures and
search the database by structure. It can predict
1H NMR, 13C NMR, simple IR spectra, and estimated
pKa. XDrawChem can work with its native file
format, ChemDraw files, and any format supported
by OpenBabel (MDL Molfile, CML, etc.).

Cyberbrau is a Web-based program to help the
homebrewer. It allows for very simple and
intuitive beer, cider, and mead recipe creation,
and it automatically calculates all the pertinent
information based on the selected ingredients and
schedule. In addition to the recipes, it allows
multiple brewers to privately track their own
batches, emailing them on racking, bottling, and
lagering dates. Finally, it has a 'taster's
review' section which allows those who try your
brew to rate and comment on the batch. This
information goes into the overall recipe ranking.

gElemental is a periodic table viewer that
provides detailed information on the chemical
elements. It offers a broad, up-to-date data set,
thematic coloring, a sortable list view, and a
shared library and Python binding. It was
originally based on GPeriodic.