Search Results for "gnu linux" - Page 9

This project contains a custom version of the GROMACS molecular dynamics software package that helps users to choose parameters for the PME electrostatics model which produce a known error in the PME approximation for minimal computational cost.

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

Fits and scores vertices from models onto reference vertices to find its polyhedral identity and symmetry quantitatively. Java based with GUI

ToxOtis is a Java interface to the predictive toxicology services of OpenTox. ToxOtis is being developed to help both those who need a painless way to consume OpenTox web services and for ambitious service providers...

This is a continuation of the OpenGamma project by Marcelo Maduar with his permission. It is for gamma ray (radiation) spectroscopy and isotope identification. It accepts output files from several types of MCA's. Real time input will be added.

A GUI program written in Perl and utilizing Tk that is meant to solve equations commonly found in math and science. Current equation set is based upon High School Geometry, Algebra II, Trigonometry, and Chemistry with more to come.

Databases to aid Metabolomics projects providing storage functionality for raw and preprocessed data, and integration with existing data analysis environments.

The aim of our project is to develop a simulation system to calculate the measurement uncertainty corresponding to the 'Guide To The Expression Of Uncertainty In Measurement' (GUM).

PySpline is a graphical, cross-platform program for processing X-ray absorption spectroscopy (XAS) and Extended X-ray absorption fine structure (EXAFS) data. It allows processing parameters to be adjusted and observe the effect on R-space data.

MoGa (Moleculator Gnome application) is an application for Gnome that calculates the molar mass of chemicals. MoGa is meant to be useful for both students and professional researchers.

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.

ChemAzTech is a Web chemistry software (for Linux server) connected to a MySQL database (L.A.M.P. software) which is storing molecules. Manage your chemical database, with product's properties. Draw, edit molecules and record it !

The repository has been moved to: https://github.com/wojdyr/fityk. Fityk is nonlinear curve-fitting and data analysis software. It is specialized in fitting peaks (bell-shaped functions like Gaussian, Loretzian, Pearson7, Voigt) to experimental data.

Software for modeling pH and buffer capacity in static and dynamic systems.

Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. Users are welcome...

Electrical Impedance Tomography and Impedance Spectroscopy software that I am developing for my PhD project.

Formol - a simple command-line molar weight calculator that understand the chemical notations.

A framework to support scientific experiments: acquiring, visualizing, analyzing, and managing experimental data. Initially developed to support the experimental process on two beamlines at the Canadian Light Source synchrotron (lightsource.ca).

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

ChemLearing is a lightweight, easy to use e-learning platform - for both the student as well as the teacher.

Methods and testing of methods for automatic analysis of in situ cyclic voltammetry data. This, at least initially, is the code from my masters thesis, which was done as a contribution to a larger project called Aevum. Aevum is being developed at t

Fitta is a program for making and plotting statistical fits, simple and weighted fit, high quality plots thanks to the matplotlib library

Protein Data Bank transformed into an SQL database with a very powerful search engine and a rich web interface. The engine combines chemical, sequence and 3D structure searches. The interface provides statistics, sequence and 3D structure alignments.

Fast search using a standard SQL on Oracle or PostgreSQL database. The package includes the database creator, loader and web application. It supports SMILES and SMARTS substructure searches, similarity search, stereochemistry.

Graphical editor using HTML5 canvas for input of chemical structures, molecule interactions, as well as protein sequence and 3D structural motifs. Facilitates searches in chemo-informatics, bioinformatics and structural biology .