Search Results for "small linux os"
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Showing 26 open source projects for "small linux os"
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mzMatch is a Java collection of small commandline tools specific for metabolomics MS data analysis. The tools are built on top of the PeakML core library, providing mass spectrometry specific functionality and access to the PeakML file format.
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Charmol
Program for molecular graphics
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) - surfaces using gaussian cube files (also color-mapped surfaces according to potential) - schematic representation of vibrations using arrows - user-defined arrows representing vectorial properties - measuring gauges - combinations of these features (more orbitals together, orbitals and arrows together etc.) ... -
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Periodic Table Of Elements 4 Mathematica
generates nice period table from given data
PTE-1.5 is for Mathematica 11.1 (not mm14 - needs ver change fixing) PTE-1.4 and prev for Mathematica 4.0 linux PTE generates periodic tables from variable data (the data and layout can be changed for a particular subject). Includes Pauli Exclusion makers and some data. Charts can be browsed with an iPhone nicely (may need .jpg, .gif nicer). It's printable at a small size. Layout change un-restricted but is non-interactive. which is good and bad: it does the job. ... -
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JSmol
JavaScript-Based Molecular Viewer From Jmol
JSmol is the extension of the Java-based molecular visualization applet Jmol (jmol.sourceforge.net) as an HTML5 JavaScript-only web app. It can be used in conjunction with the Java applet to provide an alternative to Java when the platform does not support that (iPhone/iPad) or does not support applets (Android). Used in conjunction with the Jmol JavaScript Object (http://wiki.jmol.org/index.php/Jmol_Javascript_Object), JSmol seamlessly offers alternatives to Java on these non-Applet... -
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Motofit co-refines Neutron and X-ray reflectometry data, using the Abeles matrix / Parratt recursion and least squares fitting (Genetic algorithm or Levenberg Marquardt). It works in the IGOR Pro environment (TM Wavemetrics).
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Aestel
Applications for data management
"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data... -
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'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.
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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.
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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SMSD
SMSD is a Java based software library for calculating MCS.
SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure). -
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OpenGrowth
OpenGrowth is a program which constructs de novo ligands for proteins.
OpenGrowth is a research program which grows new ligands in proteins by connecting small organic fragments. The details can be found in the original publication "OpenGrowth: an automated and rational algorithm for finding new protein ligands" (J. Med. Chem., http://dx.doi.org/10.1021/acs.jmedchem.5b00886). To use OpenGrowth, you will need OpenGrowth_1.0.zip and Resources_1.0.2.zip that can be found by clicking on the Files menu in the horizontal bar at the top... -
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chemfiles
Modern library for chemistry file reading and writing
Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with... -
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FullFun
A software package for fullerenes and their functionalized derivatives
...The package consists of four programs: CSIOpt, XSI, XSIOpt and bkcage. They are implemented using the C and C++ languages and distributed under an open source licence. The code can be compiled and executed on Linux, Mac OS X and Windows (via DOS) operating systems. The bkcage program for general purposes of generation, identification and nomenclature of fullerene structures. It can print out all all kinds of topological information. The CSIOpt program predicts the most stable isomers of charged fullerenes and endohedral metallofullerenes. ... -
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quichem
Utilities for fast input of chemical formulae and equations.
...Entering data does not require any modifier keys or keystrokes to be pressed. This SourceForge page provided pre-built Windows binaries of quichem-pyside. **To run quichem on Mac OS X or Linux**, or with the wxPython front-end, please download the source from quichem's GitHub page at: github.com/spamalot/quichem. -
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CH5M3D
HTML5 program for drawing and editting molecular structures
This program uses a combination of HTML5 and javascript to interactively draw and edit 3-dimensional structures of small molecules. While several useful web pages are included that require no modification, library calls are documented and examples provided to show how more advanced web pages can be created. A paper describing this program is available at the Journal of Cheminformatics (http://www.jcheminf.com/content/5/1/46). -
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Flint
Free Chromatographic Integrator
Flint is a small Java based integrator for use on chromatography data. In time another project called Tinder will support a GUI for use together with Flint. -
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LibreAquarium
An aquarium management software with a Simulation Model System
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... -
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jPeriodic
jPeriodic is a table of elements written in Java
jPeriodic is a simple table of elements coded in Java providing the user with the most common informations about each known chemical element. By clicking an element a popup will apear containing the selected elements attributes. Additionaly jPeriodic offers a small temperature converter which is able to convert between Celcius and Kelvin. Because jPeriodic is coded in Java the software is platform-independent, meaning you can run jPeriodic on Windows, Mac OS, Linux and many other operating systems which are able to run a Java Virtual Machine. -
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MIPGen
Simple Molecular Interaction Potential Generator in Python
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... -
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An editor for small organic molecules, written in C using gtk+. It can read and write SMILES and cml and can save to dia's file format. It is suitable for creating chemical molecule diagrams for lower level chemistry/ochem lab reports.
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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.
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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.
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MCDL is a small Java molecular viewer/editor for chemical structures, stored in Modular Chemical Descriptor Language linear notation. Features include accurate structure diagram generation, and Kekule chemical structure creation from aromatic bond list.
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chamber is a reactive hydrodynamic modeling tool specifically designed for small arms interior ballistics research. Multiple equations of state and burn models are supported. chamber is an adaptation of the BKW, SIN, 2DL and 2DE codes in one package.
