Search Results for "use" - Page 2
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Showing 81 open source projects for "use"
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... it in the discussion forum. Remarks: v2 runs in parallel and supports GROMACS v5.1+ series. If you want to continue on using GROMACS v4.x, please use trj_cavity_v1.1.
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ChelomEx
Isotope assisted discovery of metal chelating agents from LC-MS data
ChelomEx identifies chromatographic features of metal complexes and associated free ligands or other related adducts in high-resolution LC-MS data. A built-in graphical user interface and compound library aid in the efficient evaluation of the results. If you use ChelomEx for your research, please cite our Analytical Chemistry paper that describes the software (http://dx.doi.org/10.1021/ac503000e). To comment, send bug reports or suggestions for additional features to be implemented... -
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MetaOpen
Metabolomics Bioinformatics Tools
Our bioanalytical research exploits practical and efficient high-throughput technologies for the analyses of complex mixtures derived from living systems. This will facilitate the development of preventive, predictive and personalized medicine for specific diseases and will promote health and wellness. We use a number of high-throughput analytical platforms including multidimensional liquid chromatography-mass spectrometry (MDLC-MS) for proteomics, and for metabolomics; liquid chromatography... -
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RDKit
Open-Source Cheminformatics and Machine Learning
A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity... -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work, please... -
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Periodic Finder
An app used to find elements and their properties
Instantly and easily find all the information you could need on an element with a few key strokes. -
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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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Chemical structure sketching tool, for use with various cheminformatics applications. Convenient to use and moderately sophisticated. Suitable for viewing, creating and editing MDL MOL files.
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gMol
gMol molecular graphics
We've moved to https://github.com/tjod/gMol/wiki gMol is an interactive visualization system used to display and manipulate 3-dimensional models of scientific data, such as molecular structures and surfaces. It contains both OpenGL and web browser widgets that enable flexible user interfaces. -
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Vibeplot presents a new and attractive way to visualize vibrational analysis from density functional calculations (DFT). It is especially targeted at the chemists. The interface can either be scripted or used interactively with QVibeplot.
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IMPORTANT! As of version 1.2, cclib development has moved to github. Please use the flowing pages for up-to-date information about cclib: Repository (source code, tracker) - https://github.com/cclib/cclib Online documentation - http://cclib.github.io/ cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.
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Pugsly PubChem Client
Command-line, PubChem PUG client, written in Python
Client to the PubChem Tool (PCT), The Power User Gateway (PUG). Written in Python and developed for use with Linux. -
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Larch: Data Analysis for X-ray Spectra
Data Processing and Analysis for X-ray Spectroscopy and More
Larch is a scientific data processing language that is designed to be easy to use for novices and complete enough for advanced data processing and analysis. Larch provides a wide range of functionality for dealing with arrays of scientific data, and basic tools to make it easy to use and organize complex data. Larch has been primarily developed for dealing with x-ray spectroscopic and scattering data, especially the kind of data collected at modern synchrotrons and x-ray sources. Larch... -
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Open Steam
Open Office / Libre Office Steam tables
An attempt to generate steam properties functions for Open Office / Libre Office use the Freesteam libraries. At present, the project is in its infancy. -
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PTable is a lightweight and easy to use application hat aims to bring you more information about the chemical elements which are represented in the periodic table. Besides the colored grouping, PTable is able to display details about any element you click onto. Thus, you can view the atomic number, symbol, common name, atomic weight, density, state and much more.
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Hy3S uses advanced MPI parallelized hybrid stochastic simulation methods to quickly compute the dynamics of biochemical networks with thousands of species/reactions. Many features included (see Home Page). An easy-to-use GUI (Matlab req) is included.
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The Blue Obelisk Data Repository lists many important chemoinformatics data such as element and isotope properties, atomic radii, etc. including references to original literature. Developers can use this repository to make their software interoperable.
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ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provid
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ParaSim
Parallelized calculation of molecular similarities
Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently... -
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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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Chemistry Helper
A simple easy to use chemistry helper!
This application is intended to help students with the basics of chemistry. It can solve basic gas laws equations, and find the molar mass of a compound or element. These tasks allow students to cut the repetition out of basic chemistry. -
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Laser Control Utility
RS232 based Nd:YAG laser control and automation interface
The Laser Control Utility was developed to easily handle TTL communication between any instrumentation and the Continuum Surelight laser series. This is achieved by monitoring a TTL signal via the computer LTP1 port, whose signal is transmitted via RS232 to the laser unit, also used to control basic laser parameters, like pulse divider (laser frequency) and Q-Switch. The Shutter modulation feature allows the user to use the TTL signal to open the laser shutter on demand, controlling... -
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nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository... -
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MionChrom
Signal processing for chromatography
MionChrom interprets ASCII data from GC-C-IRMS systems, plots it, identifies peaks and autointegrates the results. The user can manually integrate peaks with different tools. The results is reported in *.XLS, *.TXT and *.PNG. ------------------------------------------------------ MionChrom is soon to be replaced by MionMass which isn't a open sourced project. -
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MetCore
Metabolomics Bioinformatics Tools
Our bioanalytical research exploits practical and efficient high-throughput technologies for the analyses of complex mixtures derived from living systems. This will facilitate the development of preventive, predictive and personalized medicine for specific diseases and will promote health and wellness. We use a number of high-throughput analytical platforms including multidimensional liquid chromatography-mass spectrometry (MDLC-MS) for proteomics, and for metabolomics; liquid chromatography...