Showing 18 open source projects for "work"

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  • 1
    Avogadro

    Avogadro

    An intuitive molecular editor and visualization tool

    Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.
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    Downloads: 1,142 This Week
    Last Update:
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  • 2
    MCE - Marching Cube ELD

    MCE - Marching Cube ELD

    Crystallographic software for displaying voxel maps - electron density

    MCE is an crystallographic experimental program for 3D and 2D electron density map visualization. The software is mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well. Download the installation file (default download) or find in "Files" the zip-file with instant copy of the program which does not require the installation.
    Downloads: 7 This Week
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  • 3
    Facyt-quimicomp
    Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo"
    Downloads: 7 This Week
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  • 4
    A small collection of tools for organizing references in scientific work - cooperates with BibTeX.
    Downloads: 0 This Week
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  • 5
    MultiSpecEPR

    MultiSpecEPR

    MultiSpec EPR handles and present several spectra 1D and 2D

    MultiSpec EPR is a program made to handle and to present several spectra (up to 4000) simultaneously or one by one as well as EPR spectra with two dimensions. It loads spectra from Bruker EPR instruments. It has a new algorithm for automatic peak picking which is very efficient and a very fast and accurate line fitting. It makes colorful figures that can be transferred directly to the scientific articles of one or multiple spectra. Save txt tables of the peaks and integrals that can be...
    Downloads: 0 This Week
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  • 6
    ASALI

    ASALI

    ASALI is an open-source code for chemical engineers

    Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy.
    Downloads: 0 This Week
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  • 7
    Aestel

    Aestel

    Applications for data management

    ...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 model. (Postgres and Oracle have been tested). The two applications have been initially developed for small molecule drug discovery research. However, they can be extended for use in other data domains.
    Downloads: 0 This Week
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  • 8

    Arduino Temperature Controller

    Arduino Temperature Controller

    This code allows an Arduino to work like a PID controller. It uses a MAX6675 with K type thermocouple to turn a heat source (hotplate), to maintain a constant temperature. This version uses a Adafruit SSD1306 OLED for visual output. 3 inputs are used, temp scale (C/F/K), target temperature up, and target temperature down. Those are simple momentary contact buttons to ground, on 3 analog pins.
    Downloads: 0 This Week
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  • 9
    sciNote

    sciNote

    Open source electronic lab notebook (ELN) for scientists

    sciNote is an open source electronic lab notebook (ELN) that helps you manage your laboratory work and stores all your experimental data in one place. sciNote is specifically designed for life science students, researchers, lab technicians and group leaders.
    Downloads: 7 This Week
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  • 10
    chemfiles

    chemfiles

    Modern library for chemistry file reading and writing

    ...Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with all the supported formats; - simple: the interface is easy to use and extensively documented. This is only a mirror of the main repository, development of chemfiles happens on Github, at https://github.com/chemfiles/chemfiles/
    Downloads: 0 This Week
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  • 11
    orbkit (Moved to Github)

    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 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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  • 12

    Lab Inventory

    Rediscover the Simplicity www.atgclabs.com

    ...If you are experiencing problems using the Lab Inventory System then please report your problem to support@atgclabs.com If you want to get priority help, need to get up to speed quickly, require some training or need full production support, request customization to your unique work flows or new features, please contact sales@atgclabs.com Join us on www.linkedin.com/groups/Lab-Inventory
    Downloads: 0 This Week
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  • 13

    IQuant

    A 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 iTRAQ-8plex for testing and a user's manual. If you have any question about IQuant, please contact me: wenbo@genomics.cn. The source code of IQuant can be found here "https://sourceforge.net/p/iquant/code/".
    Downloads: 0 This Week
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  • 14
    Cantharella

    Cantharella

    Pharmacochemical database of natural substances

    The information system (IS) “Cantharella: Pharmacochemical database of natural substances” share and sustain pharmacochemical data of all organisms collected for the study of their natural substances, with a controlled access via internet.
    Downloads: 0 This Week
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  • 15
    Sudsy is a saponification calculator coded in Python. The CLI works fine, but the PyGTK version still needs some work...The interface is designed and it starts up, but some of the callbacks still need to be implemented. Let me know if you can help.
    Downloads: 0 This Week
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  • 16

    Analytical Information Markup Language

    Open XML format for analytical chemistry and biology data.

    This project supports ASTM E13.15 "Analytical Data Magement" in its work defining AnIML, an XML standard for representing, managing and interchanging analytical chemistry and biology data.
    Downloads: 0 This Week
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  • 17
    Drchem is a set of various tools useful in my scientific work (I'm a chemist) e.g. GPC calculations, bibliography managment, some of perl scripts helpful in plots/graphs processing.
    Downloads: 0 This Week
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  • 18
    Ever had to use xyz coordinate files during your academic career? Remember the work it took to do some trivial operations on these files? This is all over now. Using the xyz-ops program you can do accurate translations, rotations, ... on your files
    Downloads: 0 This Week
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