Search Results for "nmr"
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Showing 67 open source projects for "nmr"
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using... -
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Software interface and gateware for magnetic resonance experiments using the limesdr board, as detailed in https://doi.org/10.1063/1.5127746 December 2019: Initial release containing the software used in the publication. In particular, the FPGA gateware, Cpp interface routines and the limr python class. The Cpp interface routines require compilation and the compilation call is found in the files. The FPGA gateware needs to be downloaded to the FPGA using LimeSuiteGUI. At the time of...
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pybaselines
Library of algorithms for baseline correction of experimental data
pybaselines is a Python library that provides many different algorithms for performing baseline correction on data from experimental techniques such as Raman, FTIR, NMR, XRD, XRF, PIXE, etc. The aim of the project is to provide a semi-unified API to allow quick testing and comparing multiple baseline correction algorithms to find the best one for a set of data. pybaselines has 50+ baseline correction algorithms. These include popular algorithms, such as AsLS, airPLS, ModPoly, and SNIP, as well... -
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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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nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well). Those datasets are peer reviewed by a board...
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Insensitive
NMR spin dynamics simulation
Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) is an application to simulate the NMR experiment based on the quantum mechanical density matrix formalism. It is available for Mac OS X 10.6 and above and iOS 5.1.1 and above. Please refer to the paper published in Concepts In Magnetic Resonance, 2011, 38A (2), 17-24. -
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bmrblib
The BMRB library
Bmrblib is a Python API abstracting the Biological Magnetic Resonance Data Bank (BioMagResBank or BMRB) NMR-STAR format (http://www.bmrb.wisc.edu/). It allows the writing of NMR-STAR files for BMRB data deposition and the reading and easy extraction of data from files residing in the BMRB data bank, all without knowledge of the Self-Defining Text Archive and Retrieval (STAR) format. -
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MultiSpecNMR
MultiSpec NMR is program made to handle and to present multi spectra
MultiSpec NMR is program made to handle and to present several spectra (up to 500) simultaneously or one by one. It has a new algorithm for automatic peak picking which is very efficient and a very fast and accurate line fitting. It makes colorful figures that can be transferred directly to the scientific articles of one or multiple spectra. Save txt tables of the peaks and integrals that can be transferred to Microsoft Excel and statistical program. MultiSpec NMR was created 20 years ago... -
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AttractorProject
Attractor supports Weighted Argumentation with Dynamical Systems
... support. Attractor computes solutions using computational models based on continuous dynamical systems. A detailed description can be found in the report Nico Potyka. A Tutorial for Weighted Bipolar Argumentation with Continuous Dynamical Systems and the Java Library Attractor. NMR 2018: 1-10. https://www.researchgate.net/publication/326678154 -
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Editor for cdx/cdxml files. No structure/name conversion yet, no NMR prediction. Important Info for WINDOWS Users! Saving did never work until 8.8.2023, the error there was stupid, and I found never time to fix it. Now it IS fixed Important Info for MAC Users! lhendraw requires SDL2.0 Framework for mac! It can be obtained here: https://www.libsdl.org/download-2.0.php
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MixONat
13C-NMR based dereplication software.
MixONat allows the dereplication of natural products mixtures using 13C-NMR and DEPT data. Cite as: Bruguière, Antoine, Derbré, Séverine & Richomme, Pascal. (2020). MixONat (1.0.1) [Software]. SourceForge. https://sourceforge.net/projects/mixonat/ -
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bruread is a program to read and display NMR data in the Bruker XWIN-NMR format. The program has a command-line interface and a graphic display based on gnuplot. - Note that this is only an NMR spectrum *viewer*, not a full-fledged data evaluation suite
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VMS Draw
user-friendly access to the latest computational spectroscopy tools
VMS Draw provides general utilities (e.g. normalization, conversion, and other manipulations of several spectra at the same time) and a flexible graphical user interface (GUI) for an easy use by non-specialists which allows a seamless flow of information between experimentally and theoretically oriented researchers. Finally, it permits effective interactions with other electronic structure codes [e.g., nuclear magnetic resonance (NMR), microwave] even if Gaussian 16 offers the widest set... -
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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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DIFRATE
DIstortion Free Relaxation Analysis TEchnique (DIFRATE) software
The DIFRATE software is used for analysis of NMR relaxation data for dynamics characterization. The code is based on the dynamics theory presented in: Albert A. Smith, Matthias Ernst*, Beat Meier*. "Optimized 'detectors' for dynamics analysis in solid-state NMR." J. Chem. Phys, 148, 045104 (2018). DOI: https://doi.org/10.1063/1.5013316 Updates in version 2 allow separation of tumbling in solution and internal motion, include more experiment types, and simplify detector design... -
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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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POWAINDv1.0
Protein Water Interactions Determination, version 1.0
.... While X-ray diffraction can detect the former, the latter is suitably detected by NMR method. In this context, the question as to how to gain insight into these shell-water and protein interactions has been highly relevant. In this end, POWAINDv1.0 has been a program that extracts detailed analytical information on interactions a] between shell-water and protein-atom/ residue groups and b] among multiple atoms (bridge interactions) of water with an atom/residue of a protein or vice-versa. -
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nmr-nessy
NMR relaxation dispersion spectroscopy analysis software
NESSY is an open source software to analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments. The graphical interface enables simple management of large experimental data sets and simple and automated analysis. NESSY automatically calculates effective transverse relaxation rate (R2eff) and performs model selection between different relaxation dispersion models. -
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Distribution of Solution Conformations (DISCON) is a software package designed for determining the major solution conformations of organic molecules or small peptides based on NMR experiments. Copyright 2011 University of Pennsylvania
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Collaborative Computing Project for NMR
Collaborative Computing Project for NMR (CCPN)
The Collaborative Computational Project for NMR (CCPN) provides tools and knowledge to maximise the impact of the biological NMR studies. The CCPN software facilitates data analysis and software integration. The project actively promotes the exchange of knowledge and provides training and best practices for the NMR community. CCPN also has a leading role in the development of a NMR data-sharing standard and coordination of NMR instrumentation proposals for RCUK and BIS. The 28 partners of CCPN... -
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MatNMR is a highly flexible toolbox for processing 1D and 2D NMR/EPR spectra in MATLAB and creating high-quality 1D, 2D or 3D plots. Fully GUI and/or script-based.
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TARQUIN
MRS/NMR analysis software
Analysis software for MRS/NMR data. Allows processing and fitting to be performed in a fully automatic workflow. -
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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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datasw
datasw, a tool for rapid processing of HPLC-SAXS data.
Small-angle X-ray scattering (SAXS) in solution is a common low-resolution method which can efficiently complement high-resolution information obtained by crystallography or NMR. Sample monodispersity is key to reliable SAXS data interpretation and model building. Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS... -
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Software for visualizing and interpreting NMR data, with an emphasis on metabolomics. Go to the rNMR homepage at http://rnmr.nmrfam.wisc.edu for more details.