Search Results for "search software"
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Showing 16 open source projects for "search software"
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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). -
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The Chemicals Database
An Open Source "product catalogue" that is customizable and versatile.
The Chemicals Database is a simple yet effective approach to track a stock of products. It provides a "product catalogue" that is accessible from any workplace over Intranet (http) and the server can be operated "in the cloud". Although this documentation deals in particular with a stock of chemicals in a laboratory, it can easily be adapted to any other "items" such as samples, spare parts, tools and other inventory. The software does not rely on a proprietary "solution" but employs... -
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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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Open-source Python software library and GUI desktop environment for direct bioinformatic analysis of mass-spectrometry data through powerful scripting tools and interfaces to many machine data formats, database search engines, and peptide data formats. For a copy of the source code, check out our Github repositories: mzDesktop: https://github.com/MaxAlex/mzDesktop multiplierz: https://github.com/MaxAlex/multiplierz
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Canvas-2DGC
A user-extensible Freemat based 1DGC and GCxGC data analysis software.
Canvas-2DGC is a user-extensible, Freemat based 1DGC and comprehensive 2DGC (GCxGC) data visualization and processing software. GCxGC-MS data analysis is supported for Agilent GCMS data format. The first goal of this project is to provide a highly intelligent analytical tool for reducing a complex chromatographic data analysis, either 1D or 2D, to just a few simple and intuitive steps. The second goal is to provide a fast and practical way of customizing or extending functionalities... -
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MS2Browser
LC-MS/MS data browser designed for siderophore analysis
MS2Browser is a tool for interactive pre-processing, analysis and visualization of LC-MS/MS data. Input is an mzXML file with centroided LC-MS/MS data. The program is written in MatLab and it was designed for the analysis of siderophores (iron transporting small molecules) in bacterial media. Some of the functionality and use of MS2Browser is described as part as an open-access book... -
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ChelomEx
Isotope assisted discovery of metal chelating agents from 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 in future versions please send me a message. The current version ChelomEx 1.2 from 06 January 2016 includes the following changes to the original version (ChelomEx 1.0): - function to filter discovered isotope patterns after the first analysis step (isotope pattern search), accessible in the Isotope Pattern toolbar (v1.2) - updates for compatibility with MatLab versions after 2014b (v1.2) - siderophore database update (v1.1) - can now also analyze negative mode data (v1.1) - bug fixes (v1.1) -
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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MassWiz
Proteomics MS/MS database search engine
Open Source MS/MS algorithm with integrated target-decoy based FDR. Reference- http://pubs.acs.org/doi/abs/10.1021/pr200031z , Check out the wiki site for help and support - https://sourceforge.net/apps/mediawiki/masswiz/index.php?title=Main_Page -
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IQuant
A pipeline for quantitative proteomics based upon isobaric tags
IQuant is an automated pipeline for quantitative proteomics based upon isobaric tags. It integrates post-processing tool of protein identification and advanced statistical algorithms to process the MS/MS signals generated from the peptides labeled by isobaric tags for quantification. IQuant can run from a graphical user interface (GUI) as well as a command-line interface and work with both Windows and Linux system. This website contains the IQuant software, an example data labeled by... -
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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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ChemAzTech is a Web chemistry software (for Linux server) connected to a MySQL database (L.A.M.P. software) which is storing molecules. Manage your chemical database, with product's properties. Draw, edit molecules and record it !
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Fast search using a standard SQL on Oracle or PostgreSQL database. The package includes the database creator, loader and web application. It supports SMILES and SMARTS substructure searches, similarity search, stereochemistry.
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ORE-CHEM is an open source implementation of software for managing online chemical repositories and services using the Object Reuse and Exchange specification. For more information on ORE, see http://www.openarchives.org/ore/.
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JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
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CDL provides a generic C++ framework to write algorithms for the calculation of molecular descriptors. CDL provides efficient substructure search, fingerprints and pharmacophore algorithms, and many more for the calculation molecular descriptors.
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