25 projects for "http" with 2 filters applied:

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  • 1
    The Chemistry Development Kit
    The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io
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    Downloads: 47 This Week
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  • 2
    Periodic Table Of Elements 4 Mathematica

    Periodic Table Of Elements 4 Mathematica

    generates nice period table from given data

    ...CreateModule creates a Function from roped lines,: eval lines freely form while working, creates function from that auto. The following now have their own page now and new Mathematica 11 versions: older versions are on download page for historic url reasons. http://sourceforge.net/p/fnbookform2formathematica/ http://sourceforge.net/p/nchineseremainders/ http://sourceforge.net/p/months4mathematica/ also: READMEs, .nb, miscellany in Files
    Downloads: 0 This Week
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  • 3
    Aestel

    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...
    Downloads: 0 This Week
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  • 4
    JDFTx

    JDFTx

    Joint Density Functional Theory

    JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information.
    Downloads: 0 This Week
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  • 5

    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 formats and protocols. ...
    Downloads: 0 This Week
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  • 6
    hr ("High Resolution") is a small command-line utility to calculate possible elemental compositions for a given mass. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.
    Downloads: 0 This Week
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  • 7
    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.
    Downloads: 0 This Week
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  • 8
    APBS

    APBS

    Biomolecular electrostatics software

    This software has moved to http://www.poissonboltzmann.org/.
    Downloads: 0 This Week
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  • 9
    Iphigenie

    Iphigenie

    A fast and versatile molecular dynamics program

    The molecular mechanics (MM) program Iphigenie provides a broad range of molecular dynamics (MD) methods and technologies, including polarizable force fields (PMM), the HADES reaction field, and QM/(P)MM hybrid simulations.
    Downloads: 0 This Week
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  • 10
    orbkit (Moved to Github)

    orbkit (Moved to Github)

    A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum

    ...If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/
    Downloads: 0 This Week
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  • 11
    MolTPC

    MolTPC

    MolTPC provides a solution for fully automatic tautomer enumeration.

    ...The few freely available software packages limit their output to a subset of the possible configurational space by sometimes unwanted prior assumptions and complete neglection of ring-chain tautomerism. MolTPC provides an adjustable and fully automatic approach for this problem. The original publication can be found on http://onlinelibrary.wiley.com/doi/10.1002/jcc.23397/full.
    Downloads: 0 This Week
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  • 12
    cclib
    ...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.
    Downloads: 1 This Week
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  • 13
    OPEN GENERAL SCIENTIFIC INTERFACES
    OPEN GENERAL SCIENTIFIC INTERFACES homepage : http://www.opengsi.org
    Downloads: 0 This Week
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  • 14
    CH5M3D

    CH5M3D

    HTML5 program for drawing and editting molecular structures

    ...While several useful web pages are included that require no modification, library calls are documented and examples provided to show how more advanced web pages can be created. A paper describing this program is available at the Journal of Cheminformatics (http://www.jcheminf.com/content/5/1/46).
    Downloads: 0 This Week
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  • 15
    ...Mat. Sci. 59 101-107 (March 2012) http://msg.byu.edu/papers/enum3.pdf
    Downloads: 0 This Week
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  • 16

    libcomposition

    A C library to handle compositional (=closed) data, like proportions.

    Inspired by Aitchison 2003 (http://www.amazon.com/The-Statistical-Analysis-Compositional-Data/dp/1930665784/) this library aims to make compositional data analysis rigorously.
    Downloads: 0 This Week
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  • 17
    PyMOL Plugins aims to provide many plugins for the PyMOL software. You can find further informations about PyMOL on this website: http://www.pymol.org/
    Downloads: 0 This Week
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  • 18
    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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  • 19
    MGFp
    ...It uses bison/flex to define a formal grammar and provides the necessary C++ adapter classes. The software is provided under a BSD license. Development on SF.net has ceased. You can find the project at http://kirchnerlab.github.com/libmgf/
    Downloads: 0 This Week
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  • 20
    primeHandle is a set of data management tools in support of the PrIMe Initiative (http://primekinetics.org). primeHandle includes graphical user interfaces for searching through data collections, editing and submitting data to the PrIMe Data Depository.
    Downloads: 0 This Week
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  • 21
    Goldify is a set of tools that allow automated addition of links into electronic documents. Its main purpose is to allow such addition of links into documents that wish to link to the IUPAC GoldBook (http://goldbook.iupac.org).
    Downloads: 0 This Week
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  • 22
    Using the CUDA API this project modifies the AutoDock software to run in parallel on NVIDIA GPUs. Users will be able to download and compile the code and use AutoDock on CUDA capable Graphics Cards. Autodock is located at http://autodock.scripps.edu/
    Downloads: 0 This Week
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  • 23
    The ChemSense Studio software supports the creation and sharing of text, images, graphs, drawings, and storyboard animations of chemical processes. The ChemSense Animator can be run as a separate, stand-alone application. See http://chemsense.sri.com
    Downloads: 0 This Week
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  • 24
    A repository of Python extension scripts for use with the Sparky (http://www.cgl.ucsf.edu/home/sparky) NMR assignment package. No packaged releases yet, but there are scripts in the Sourceforge CVS@ http://sparkyscripts.cvs.sourceforge.net/sparkyscripts
    Downloads: 0 This Week
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  • 25
    gorbital is a atomic orbital viewer written using gtkmm (gtk--). gorbital displays a 3d interactive view of a electron orbitals. It is meant to be an open source viewer much like Orbital Viewer by David Manthey (http://www.orbitals.com/orb/).
    Downloads: 0 This Week
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