Search Results for "libamd.so.1"
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Showing 45 open source projects for "libamd.so.1"
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Jmol
An interactive viewer for three-dimensional chemical structures.
Over 1,000,000 page views per month. Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other... -
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luscus
molecular editor and viewer
...The program is developed as a graphical interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. If you use this program, please cite: G. Kovačević, V. Veryazov, J. Cheminformatics, 7 (2015) 1-10; DOI: 10.1186/s13321-015-0060-z -
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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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MacPHREEQC
macOS version of the USGS geochemical modeling code PHREEQC
The macOS version of PHREEQC, a program developed by the U.S. Geological Survey for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations -
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MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data, fit model parameters and represent rate coefficients in formats that can be used directly in large scale simulations (e.g. ...
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
...It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 11 (2015), 2517-2524 L.C.Kröger, W.A.Kopp, M.Döntgen, K.Leonhard, "Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations", J. ... -
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Raman Data Search and Storage
A Raman spectra library with search and storage function.
Raman Data Search and Storage (RDSS) software was developed as an analytical tool for a fast and accurate identification of unknown minerals by comparison of their spectra with the indexed library of data. A search function was implemented to enable users to find a specific peak value. Using the asterisk character (*) as a placeholder for one or more unknown peak value(s), the software will return the best match(es). Besides the search utility by the Raman band positions, which was proven to be priceless in the interpretation of Raman spectra, the RDSS software gives the user the ability to display and inspect the Raman spectra quickly and very efficiently. Users can zoom into the Raman spectrum, shift in any direction the wavenumber and the intensity axes, and if any part of the spectral display is clicked, that region will be highlighted and the specific wavenumber returned. ... -
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JSmol
JavaScript-Based Molecular Viewer From Jmol
...JSmol is integrated fully with JSME and JSpecView. A "lite" version of JSmol provides minimal functionality (balls and sticks only) for extremely small-bandwith apps. Released 1/12/2013 -
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Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.
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CoolingPower
Print Steam Tables; Plot diagrams and cycles from equations of state
CoolingPower is NOT in a condition for use at this time. A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for... -
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Blueprint XAS is a Matlab-based suite designed for the processing and analysis of near-edge x-ray absorption spectroscopy (XAS) data. The suite is designed primarily to assist users in exploring reasonable fit solutions while minimizing user bias.
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wxProdOp
NMR Product Operator Calculator
The program does nmr product operator calculations for one, two, three and four spins. Receiver phase cycling is possible in conjunction with pulse phase cycling to simulate coherence pathway selection. An extensive manual and help files are included. Currently running under Linux and Windows. -
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sciNote
Open source electronic lab notebook (ELN) for scientists
sciNote is an open source electronic lab notebook (ELN) that helps you manage your laboratory work and stores all your experimental data in one place. sciNote is specifically designed for life science students, researchers, lab technicians and group leaders. -
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Canvas-2DGC
A user-extensible Freemat based 1DGC and GCxGC data analysis software.
...The second goal is to provide a fast and practical way of customizing or extending functionalities by ordinary users through high-level Freemat scripting. Freemat, one of open source Matlab clones, is chosen for this very purpose, because its syntax is most compatible with Matlab and it is lightweight - very suited for ordinary users. Contact xguan@jnxtec.com for support. -
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This package includes a collection of MATLAB files which are designed to: 1. Given a calibration scan of the image of a point emitter with an engineered point spread function (PSF), 2. Perform a phase retrieval algorithm based on maximum likelihood estimation (MLE) of a phase aberration term which is added to the theoretical pupil function of the imaging system. 3. Use the phase-retrieved pupil function to perform single-emitter localization.
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E-Plater
The firmware for the PIC18F2XK22 to do pulsed electroplating
"E-plater" is a device that was specially developed by Engenharia Caseira (engenhariacaseira.com.br) to make pulsed and reversed pulsed electroplating (PED). Research shows that molecules on the surface of electrically deposited material using direct current are sometimes disorganized which can result in uneven surface and color. It is possible to control the composition and thickness of the deposited layer in an atomic order by configuring the amplitude and width of a pulse. The... -
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PyVib2 is a program for analyzing vibrational motion and vibrational spectra. It is an open source "all-in-one" solution for scientists working in the field of vibrational spectroscopy (Raman and IR) and vibrational optical activity (ROA and VCD).
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RMapViewer
A viewer for reaction maps among isomers
Coming soon... A viewer for reaction maps among isomers to find possible reaction paths from one ore more reactant to products within a specified energy band. An animation of a specified reaction path can be viewed on Jmol. Please click on the wiki tab for details. -
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ConvertMAS
ConvertMAS converts Chemical File Formats mol, mol2 and sdf.
ConvertMAS - molecule converter; use to convert Chemical File Formats. It works on mol, mol2 and sdf files. It converts single file to respective formats. It will split sdf file with multiple molecules into seperate single files of any desired format. Also ConvertMAS creates sdf files from joining of mol, mol2 and sdf files. This is stand alone application; hence no need of internet connectivity to get results. It will generate output files in less time. Various online tools are available... -
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MolSig
The Stereo Signature Molecular Descriptor
An algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure, based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, and a faster one based on our previous definition of a directed acyclic graph that isaugmented to a chiral molecular graph. -
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NBO Analyzer
Analyze output of NBO computations
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Alcohol Calculator
Ein Alkohol Rechner
Dieser Alkohol Rechner gibt dem Nutzer die Möglichkeit ungefähr seinen Alkoholgehalt im Blut zu bestimmen. Alle Angaben des Programms sind natürlich ohne Gewähr und natürlich kann der Alkoholgehalt auch wesentlich höher oder niedriger sein. -
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CH5M3D
HTML5 program for drawing and editting molecular structures
...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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is-sfe
Information System "Supercritical Fluid Extraction"
Information System "Supercritical Fluid Extraction" has developed as tool for collecting and analyzing the experimental data from various supercritical fluids experiments. The final target is to help to scientists who worked with supercritical fluids to predict some useful properties such as density, solubility etc. In order to calculate molecular descriptors, parse SMILES and another applied purposes is used Chemistry Development Kit (https://sourceforge.net/projects/cdk).