Search Results for "developers console"

NX is a program for nonadiabatic molecular dynamics in the electronic excited states. It is based on the surface hooping approach.

Hy3S uses advanced MPI parallelized hybrid stochastic simulation methods to quickly compute the dynamics of biochemical networks with thousands of species/reactions. Many features included (see Home Page). An easy-to-use GUI (Matlab req) is included.

Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently...

Python module for manipulation of Crystallographic Information Framework (CIF) files

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.

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...

A matlab/octave based reaction transport model describing microbially mediated isotope fractionation processes in porous media.

A univariate and multivariate analysis UI. This project is no longer under development. Please use as you wish.

Using the CUDA API this project modifies the AutoDock software to run in parallel on NVIDIA GPUs. Users will be able to download and compile the code and use AutoDock on CUDA capable Graphics Cards. Autodock is located at http://autodock.scripps.edu/

TARIS (Tree Analysis and Representation of Isopotential Surfaces) is a software package designed for molecular similarity purposes in the field of Computational Chemistry. Users are allowed to compare molecules through their MEP loading .cube files.

Given the chemical formula, MolWgt calculates the molecular weight of a substance.

Free wastewater treatment plant simulator and modelling environment