Open Source ChromeOS Chemistry Software - Page 9

Adjusting PKL-Files derived from MS-experiments. The development of the project has been MOVED TO https://github.com/binfalse/adjustpkl

AlkaCalc assists with the creation of soap recipes for either liquid (potassium hydroxide) or bar (sodium hydroxide) soaps by calculating the amount of lye needed to saponify any combination of soapmaking oils.

bc_scatterplot is a scatterplot plugin for the bioclipse project

bruread is a program to read and display NMR data in the Bruker XWIN-NMR format. The program has a command-line interface and a graphic display based on gnuplot. - Note that this is only an NMR spectrum *viewer*, not a full-fledged data evaluation suite

QMS Application to track control, inspection, measurement and test equipment. It can be used for asset management and CRM. It is primarily for companies and labs adhering to ISO 9001 quality standards. There are plans to add a non-conformance management.

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a "Command Line Interface" to which it parses important output and plots SCF energies.

cdfread is a program for people wirking with mass spectrometry datasets. cdfread implements the routines to read mass spectra and mass chromatograms from data files in netCDF ("Andi-MS") format. Centroid and profile data are supported.

The ChemSense Studio software supports the creation and sharing of text, images, graphs, drawings, and storyboard animations of chemical processes. The ChemSense Animator can be run as a separate, stand-alone application. See http://chemsense.sri.com

Free, multi platform NMR processing application that reads Bruker and Varian files.

dmaControl is a DMA (differential mobility analyzer) control software for aerosol measurements.

dmcut2 is a scientific program designed to simulate chemical reactions at surfaces using Metropolis and Monte-Carlo methods. Short ranged interactions between adsorbates may be taken into account. Emphasis was put on code readability and usability.

Create chemical equilibrium and predominance area diagrams easily

A command-line biochemical network compiler for systems biology.

Goldify is a set of tools that allow automated addition of links into electronic documents. Its main purpose is to allow such addition of links into documents that wish to link to the IUPAC GoldBook (http://goldbook.iupac.org).

Tandem mass spectral peptide identification and validation software, similar to X!Tandem, OMSSA, MyriMatch. Suitable for single hosts through large clusters. Written in Python for simplicity, with performance-critical sections in C++.

hr ("High Resolution") is a small command-line utility to calculate possible elemental compositions for a given mass. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.

Information System "Supercritical Fluid Extraction" has developed as tool for collecting and analyzing the experimental data from various supercritical fluids experiments. The final target is to help to scientists who worked with supercritical fluids to predict some useful properties such as density, solubility etc. In order to calculate molecular descriptors, parse SMILES and another applied purposes is used Chemistry Development Kit (https://sourceforge.net/projects/cdk).

iso2l (ˈaisəutuːl, spoken isotool) is a software to calculate the isotopic distribution of a chemical formula or a amino acid chain. The development has been MOVED TO https://github.com/binfalse/iso2l

'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.

A Java program to paint the experimental and theoretical data obtained of STM and AFM.

This projects provides a mechanism which saves chemical structures to a rdbms. Everything is written in Java and is independent from the rdbms used (first tested system is mysql, tweaking might be needed for others). The chemistry is handled using Chemistry Development Kit, this is proven code. The system holds atoms and bonds as entities in the rdbms, this makes it possible to have properties recorded using foreign keys and referential integrity. Apache Torque is used for database access. The build system of the project makes it possible to add properties directly to the molecule/atom/bond tables. This makes it more flexible than systems where structures are saved as monolithic blobs in a single table.

kinfit and mkin are R extensions that perform kinetic evaluation of chemical degradation data for deriving modelling and persistence parameters in the context of risk assessment of chemical substances. Development has moved to R-Forge.

Python program for fitting rate constants to primarily kinetic data as 1st or 2nd order kinetics or autocatalysis. It also allows specific noise cancelling, data smoothing by fourrier transform, box averaging and flowing mean. For Python 2.6 or earlier.

A Library for Chemical Formula Parsing. Syntax only, no semantics. No external library dependencies, namespace std:: only. Uses UnitTest++ during development to ensure consistent behaviour.