Search Results for "chemistry database"
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Showing 108 open source projects for "chemistry database"
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Vertex AI offers everything you need to build and use generative AI—from AI solutions, to Search and Conversation, to 130+ foundation models, to a unified AI platform.
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PMG is a low-code software platform that allows users to configure automation solutions and business applications to drive digital transformation initiatives. From streamlining business processes through automation, to integrating existing systems and filling in point solution functionality gaps, to delivering a collaborative workspace and unified user experience – PMG’s low-code platform does it all without coding. Business users as well as IT resources are empowered to configure, deploy, and maintain solutions that meet their company’s specific needs.
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DWSIM - Open Source Process Simulator
Simulate chemical processes using advanced thermodynamic models
DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS systems. Written in VB.NET and C#, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface. DWSIM Pro is a commercial sibling of DWSIM built on top of open-source software. It offers extended features, comes with private support, and is accessible in the... -
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The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to the open mzML/mzXML formats.
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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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Quiz/Survey/Test - QST
A Free, complete, enterprise grade, open source exam management system
QST, the worlds unparalleled open source online assessment software. From a quick quiz on your phone to large scale, high stakes, proctored desktop testing, we make it easy, secure and economical. Our intuitive design contains features (Immediate detailed results, Create/Export/Import/Convert Questions, WYSIWYG/Math-Chemistry/Basic Editors, Question/Item Bank, Multiple Question Types, Multiple Delivery Styles, Multiple Delivery/Results Options, Adaptive/Branching Questions, Randomly Chosen... -
BackBox seamlessly integrates with network monitoring and NetOps platforms and automates configuration backups, restores, and change detection. BackBox also provides before and after config diffs for change management, and automated remediation of discovered network security issues.
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This project aims at creating an open source chemistry plugin / cartridge for the relational database system Oracle. Free Oracle chemistry cartridge.
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Scaffold Hunter is a JAVA-based software tool for the analysis of structure-related biochemical data. It enables generation of and navigation in a scaffold tree hierarchy annotated with various data.
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AMBIT:Chemical Structure DB&Web Service
Chemical structures database & machine learning with web services API
AMBIT offers a cheminformatics data management for chemical substances, structures and nanomaterials. Flexible structure, similarity and study queries storage, descriptor calculation and predictive models building via REST web services.User interface for creating read across assessment and generating reports, aligned with regulatory and industrial requirements. Command line applications also available. Integration with third party tools and databases. -
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Aestel
Applications for data management
"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data... -
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Web-based Electronic Laboratory Notebook (ELN) with integrated Chemical Inventory by the group of Prof. Goossen (TU Kaiserslautern, Germany), based on PHP/MySQL. Allows (sub-)structure search, reaction planning, management of spectra and literature.
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Raman Data Search and Storage
A Raman spectra library with search and storage function.
... 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. A photo for every sample entry stored in the database is also available. -
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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 standard... -
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The Analyses Database is a collection of software to archive and to track rawdata files from analytical instruments. The system is set up using freely accessible tools - MySQL, apache, PHP, Linux. Several utilities for MS Windows are provided.
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CS-NPSA
Nonpolar Surface Area from Continuum Solvation
The Continuum Solvation Nonpolar Surface Area (CS-NPSA) package is a general purpose program suite for defining and computing nonpolar surface areas based on continuum solvation models. It is based on the classification of individual surface elements representing the solvent accessible surface used for the description of the polarized charge density elements in the CS models. -
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FreeLAB
Open Source Web Based LIMS for analytical laboratory
... database so you can use it with any other 3rd party control software which allows to export activity to these formats. Additionaly, it provides built-in Wiki, shared calendar and equpiment list. FreeLAB can be customized in various ways to enable features you need in your laboratory. Author provides official support and payed services. You can see more informations on https://freelab.hpst.cz You can try online demo on https://freelab.demo.hpst.cz. Login: operator, Pass: operator -
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labman2
A web database for experimental results of research
A database with a web interface for storing the experimental results of research, aimed at ease of adding new types of data. Goal is to make adding as simple as one day for an unexperienced in programming scientist to add a new type of data similar to an existing type, by preparing two - three files analogues to the existing ones. An experienced programmer should need only one day to one week for adding a totally new kind of data like arrays with more dimensions that was available before. -
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Toxmatch
Exploring chemical similarity
Toxmatch is a flexible and user-friendly open-source software application that encodes several chemical similarity indices to facilitate the grouping of chemicals into categories and read-across. The core functionalities include the ability to compare datasets based on various structural and descriptor-based similarity indices as well as the means to calculate pair wise similarity between compounds or aggregated similarity of a compound to a set. -
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JRC QSAR Model Database
(Q)SAR Model Reporting Format Inventory
In the regulatory assessment of chemicals (e.g. under REACH), Quantitative Structure Activity Models (QSAR) are playing an increasingly important role in predicting properties for hazard and risk assessment. This implies both a need to be able to identify relevant QSARs and to use them to derive estimates and/or have access to their precalculated estimates. To help meet these needs, the JRC QSAR Model Database is established and freely accessible through http://qsardb.jrc.ec.europa.eu/qmrf... -
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Effectopedia is open knowledge aggregation and collaboration tool that provides a means of describing adverse outcome pathways in encyclopedic manner.
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CIF2Cell
Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published... -
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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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Jamberoo (former JMolEditor) is a library of algorithms for structural Computational Chemistry implemented in the Java programming language. The Jamberoo classes can be integrated into other Java applications.
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JBioFramework
Growing suite of proteomics simulations for educational purposes
JBioFramework (JBF) is a set of two different chemical separations simulations (2D Electrophoresis and Mass Spectrometry) that are frequently used in chemistry, biochemistry and proteomics research. It is written in the Java programming language and will run on any and all systems that have the JVM installed. As we continue to develop the software over the coming months/years and attempt to quantify the success of our efforts with testing and reviews, user input is very important. Please don't... -
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Graphixy - Image Data Extraction
Scientific, Engineering and Statistical Graphing data extraction tool
... the recorded notepad (.txt) data file. Data can also be saved in image file (jpeg; .bmp; .gif; .jpg; .png) formats. Image should be loaded with size equal to or less than 625 x 485 (width x height) pixels. For queries, bugs, suggestions and free codes please email to author. Designed by, M Kanagasabapathy PhD, Assistant Professor, Department of Chemistry Rajus College, Madurai Kamaraj University Rajapalayam (TN) India email: rrcmks(at) gmail.com -
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An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).