Showing 13 open source projects for "database"

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  • 1
    DWSIM - Open Source Process Simulator

    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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    Downloads: 1,718 This Week
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  • 2
    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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    Downloads: 27 This Week
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  • 3
    PoseidonQ  - AI/ML Based QSAR Modeling

    PoseidonQ - AI/ML Based QSAR Modeling

    ML based QSAR Modelling And Translation of Model to Deployable WebApps

    - This Software was made with an intention to make QSAR/QSPR development more efficient and reproducible. - Published in ACS, Journal of Chemical Information and Modeling . Link : https://pubs.acs.org/doi/10.1021/acs.jcim.4c02372 - Simple to use and no compromise on essential features necessary to make reliable QSAR models. - From Generating Reliable ML Based QSAR Models to Developing Your Own QSAR WebApp. For any feedback or queries, contact kabeermuzammil614@gmail.com - Available on...
    Downloads: 20 This Week
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  • 4
    CS-NPSA

    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.
    Downloads: 0 This Week
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  • 5
    labman2

    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.
    Downloads: 0 This Week
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  • 6

    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...
    Downloads: 2 This Week
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  • 7
    multiplierz
    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
    Downloads: 2 This Week
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  • 8
    RDKit

    RDKit

    Open-Source Cheminformatics and Machine Learning

    ...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 searches.
    Downloads: 12 This Week
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  • 9
    Bika Open Source LIMS

    Bika Open Source LIMS

    Web based Open Source laboratory information management system (LIMS)

    Modern Open Source LIMS (Laboratory Information Management System) · Professionally supported by experts The Bika code was migrated to https://github.com/bikalims Getting Started: https://github.com/bikalims/bika.lims/blob/main/README.md Modern Bika releases are built on the Senaite LIMS core, the LIMS that originated as a Bika fork. It is therefore as new and modern as Senaite, frequently upgraded and has many very useful add-ons. Bika expands on Senaite's lean design by adding...
    Downloads: 0 This Week
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  • 10

    PLASMAKIN: a chemical kinetics package

    A library to compute the electron and chemical kinetics on plasmas

    PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates.
    Downloads: 0 This Week
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  • 11
    Metmask has moved to github http://github.com/hredestig/metmask Metmask is a tool written in python for managing chemical identifiers for metabolomics experiments. It can incorporate identifiers from local textfiles, several online databases, query PubChem and record all found associations in a local sqlite database.
    Downloads: 0 This Week
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  • 12
    This project going to develop a thermodinamical server for chemical simulation, equip design, scientific module for other aplication or chemical education. Also the thermo server is developed to complete the project of chemical simulation Sim42.Spanish
    Downloads: 0 This Week
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  • 13

    HE-DT

    Projeto de programa para dimensionamento de trocadores de calor Duplo-

    Downloads: 0 This Week
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