Search Results for "chemical nmr"
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Showing 5 open source projects for "chemical nmr"
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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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MoCalc2012
GUI for MOPAC, DFTB+, GAMESS, Firefly, NWChem, ORCA and PSI4
MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4. -
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MagNes
A modular C++ API for chemical structure handling and representation
MagNes is a C++ programming interface for implementation of different algorithms and graphical rendering through run-time plugins. MagNes currently provides: -A complete C++ API for managing of chemical information -A rich set of parsers (PDB, XYZ, Gaussian and many others) -An OpenGL based visor for molecular rendering. -A C++ API for implementation of Karplus-like equations for prediction of NMR scalar couplings. -
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RASPnmr
Protein NMR backbone resonance assignment
RASP uses structure-based chemical shift predictions to solve the backbone resonance assignment problem in protein NMR spectroscopy. This enables rapid determination of highly accurate assignments on the basis of minimal experimental datasets, even for spectroscopically challenging proteins. RASP takes as input spin systems assembled on the basis of an arbitrary set of conventional triple-resonance NMR experiments. Uniquely, RASP is capable of extensive assignments even in the abscence... -
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jVisualizer is a graphical tool to visualize and analyse first-order coppling patterns found in NMR-spectroscopy; additional you can type in chemical shifts from an experiment to calculate coupling constants
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