Search Results for "gnome-shell"

Charmol is a cross-platform GUI/command-line based program for making high-quality pictures of molecular structures, nowadays working on Linux, MacOS and Windows. As output, it produces POV-Ray rendered images or files in VRML format. Charmol is capable of making pictures containing: - from small- to large-size molecules - more molecules together (different settings possible) - orbitals using molden and fchk files (GTO functions up to 'h' angular momentum supported) -...

DockoMatic is a GUI application that is intended to ease and automate the creation and management of AutoDock jobs for high throughput screening of ligand/receptor interactions.

Alchemy Linux is a Linux distribution (based on Fedora) for chemists (and mathematicians and physicists). This remix comes with a whole set of packages to help with experiments, simulations and publications. (This project is not maintained or endorsed by Red Hat or the Fedora project).

...The advantage is that you do not need to "click" through three web pages and export the result - you can do it with one command in the shell! This makes it possible to introduce it in shell scripts to automatize the analysis of other data, to compare or just to save time.

SME LibreAquarium is an Aquarium management system with a Simulation Model Engine (SME) that makes a prediction of the possible measurement values for the different pollutants that affect to these aquatics systems (NO3,PO4, Fe). The simulator consults the recorded analysis to calculate a prediction of the NO3, PO4, Fe, that the these aquatic system produce. It also uses a central (fish, plant and invertebrates) database to check if the actual parameters are Ok, depending on the species...

Burrow-owl is a software package for visualizing multidimensional nuclear magnetic resonance (NMR) spectra, with an emphasis on spectra used in macromolecular structure determination.

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.

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

Zodiac is a Molecular Modelling suite for drug design. Its features include support for haptic devices and nintendo wiimote fully undoable command list, MMFF94 implementation, POVRAY output.

ProgPorts is an administrative and easy user interface to hundreds of proteomics, molecular dynamics, and protein crystallography programs. It is a hybrid of the prog/setup system, developed at Johns Hopkins University, and GNU-Darwin ports system.

PepArML: An unsupervised, model-free, combining peptide identification arbiter for tandem mass spectra via machine learning.

Tools to build molecular-docking activity prediction models by PLS regression with iterative training and pose-selection. Descriptors include (i) docking score(s), (ii) pharmacophore features, (iii) multi-feature descriptors learned by decision trees.

Gkrellfah2 is a plugin for GkrellM2 that monitors and controls the Linux Folding@home client. It features configurable text output, monitoring of cpu use, autostart of F@H clients, standalone or client/server models, and logging of completed workunit

A drawing program for chemical structure formulas, in the vein of chemtool, BKChem, EasyChem, or Xdrawchem.

Chromatographic software for individual workstations or instruments.

XD-shell - is a shell (console) interface to XD program which deals with experimental electron density refinement.

gorbital is a atomic orbital viewer written using gtkmm (gtk--). gorbital displays a 3d interactive view of a electron orbitals. It is meant to be an open source viewer much like Orbital Viewer by David Manthey (http://www.orbitals.com/orb/).