Search Results for "gnu/linux" - Page 14

ChemProV is a tool used by chemical engineering students to solve material balance problems. The project is maintained by Washington State University. For more information on how to install ChemProV, please visit the project's website.

PyMOL Plugins aims to provide many plugins for the PyMOL software. You can find further informations about PyMOL on this website: http://www.pymol.org/

ContactAngle is a simple and easy-to-use program to extract contact angles from videos of liquid droplets on a surface.

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...

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.

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

MOPlot - visualization program for fast Molecular Orbitals Plotting (and other stuff - please, read the full description) from the outputs of the Gaussian 09-94, Molcas, Gamess/US, Firefly quantum chemical calculation packages.

PocketAnalyzerPCA combines a geometric algorithm for detecting pockets in proteins with Principal Component Analysis and clustering. This enables visualization and analysis of pocket conformational distributions of large sets of protein structures.

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.

A system for symbolic chemical database for analysis and generation. The main use is to generation the information necessary for a oxidative combustion mechanism to be used in programs for combustion mechanisms.

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 .

pyitc is designed for processing and analysing isothermal titration calorimetry experimental data (Microcal instruments).

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

A solver for Lancester-Darmy equation. Not working yet.

Algorithms that optimally & efficiently map atomic reactions. See 1) Atomic Reaction Mapping {Crabtree: amazon, b&n} 2) J. of Exp. Algorithmics, Vol 13 {Crabtree, Mehta} 3) J. Chem. Inf. Model., 2010, 50 (9), pp 1751–1756 {Crabtree, Mehta, Kouri}.

Java Native Interface wrapper for the IUPAC International Chemical Identifier (InChI)

Framework for uncertainty propagation in predictive models targeted for collaborative science