Showing 65 open source projects for "python user interface"

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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 cloud...
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    Downloads: 1,971 This Week
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  • 2
    PyMca
    Stand-alone application and Python tools for interactive and/or batch processing analysis of X-Ray Fluorescence Spectra. Graphical user interface (GUI) and batch processing capabilities provided.
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    Downloads: 176 This Week
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  • 3
    GenX

    GenX

    X-Ray and Neutron Reflectivity Modeling

    GenX is a scientific program to refine x-ray refelcetivity, neutron reflectivity and surface x-ray diffraction data using the differential evolution algorithm. GenX is very modular and highly extensible and can be used as a general fitting program.
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    Downloads: 64 This Week
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  • 4
    ChemCanvas

    ChemCanvas

    Chemical structure drawing tool

    This is targeted to be the most intuitive opensource 2D chemical drawing tool. You can draw organic chemical structures and reactions very easily and quickly. Available to download for Windows and Linux (AppImage, Flatpak, Snap)
    Downloads: 20 This Week
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  • 5

    ERmod

    Approximate solvation free energy calculator

    ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER.
    Downloads: 7 This Week
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  • 6
    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 building 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 Windows...
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    Downloads: 4 This Week
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  • 7
    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: 1 This Week
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  • 8
    freesteam
    Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.
    Downloads: 6 This Week
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  • 9
    Pysces

    Pysces

    PySCeS is the Python Simulator of Cellular Systems

    PySCeS is the Python Simulator of Cellular Systems. For a network of coupled reactions it does a stoichiometric matrix analysis, calculates the time course and steady state, and does a complete control analysis.
    Downloads: 0 This Week
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  • 10
    LAMMPS

    LAMMPS

    Large-scale Atomic/Molecular Massively Parallel Simulator

    LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easy to modify or extend.
    Downloads: 0 This Week
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  • 11
    geostd is an open-source set of restraints for molecules involved in macromolecular structure refinement. The restraints reduce the number of variables making the solution of protein structures a more tractable process.
    Downloads: 0 This Week
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  • 12
    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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  • 13
    Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
    Downloads: 0 This Week
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  • 14

    ParamIT

    a Toolset for Molecular Mechanical Force Field Parameterization

    ... of molecule-water complexes with graphical user interface (GUI), 2) semi-automatic frequency analysis using symbolic potential energy distribution matrix and comparison of optimized internal coordinates, 3) GUI for charge fitting with three modes: manual, Monte-Carlo sampling or brute force, and 4) GUI for dihedral terms fitting. The usage of these tools decreases the labor effort, lowers manual input errors and reduces the time needed for accurate MM parameterization efforts.
    Downloads: 0 This Week
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  • 15

    CRP - Chemical Reaction Prediction

    Predicting Organic Reactions using Neural Networks.

    The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces).
    Downloads: 0 This Week
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  • 16

    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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    Downloads: 27 This Week
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  • 17
    nmr-nessy

    nmr-nessy

    NMR relaxation dispersion spectroscopy analysis software

    NESSY is an open source software to analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments. The graphical interface enables simple management of large experimental data sets and simple and automated analysis. NESSY automatically calculates effective transverse relaxation rate (R2eff) and performs model selection between different relaxation dispersion models.
    Downloads: 2 This Week
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  • 18
    pteros
    !!! PTEROS DEVELOPMENT MOVED TO GITHUB !!! New project page: https://github.com/yesint/pteros New documentation page: https://yesint.github.io/pteros/ Pteros is the C++ library for custom molecular modeling and simulations codes designed for researchers, not for C++ gurus. Provides facilities for PDB, XTC and TRR files IO, powerful selections, geometry transformations, RMSD fitting and alignment, etc.
    Downloads: 0 This Week
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  • 19
    The Acids and Bases chapters' (14 and 15) calculations are arguably the hardest calculations in all of AP Chemistry. With some problems taking as long as ten minutes to solve, the can be hard to wrap the mind around. However, with the Acids and Bases Program, a quick answer is never more than a click away.
    Downloads: 0 This Week
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  • 20
    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: 5,135 This Week
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  • 21
    PyVib2 is a program for analyzing vibrational motion and vibrational spectra. It is an open source "all-in-one" solution for scientists working in the field of vibrational spectroscopy (Raman and IR) and vibrational optical activity (ROA and VCD).
    Downloads: 0 This Week
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  • 22
    LOOS

    LOOS

    Analyze molecular simulation data

    LOOS is a light-weight object oriented software library for creating new tools for analyzing molecular simulation data, written in C++. The main design goal is to allow casual programmers to easily implement new analysis methods. THIS PAGE IS NO LONGER UPDATED. Please see https://github.com/GrossfieldLab/loos for all recent developments
    Downloads: 4 This Week
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  • 23
    WavePacket

    WavePacket

    Dynamics of quantum systems, controlled by external fields

    ... in photo-induced physics or chemistry, including quantum optimal control. With its visualization of quantum dynamics generated 'on the fly', WavePacket is suitable for teaching quantum mechanics as well as for research projects, see also the numerous demonstration examples . While the Matlab/Octave version is already in a mature state, the C++/Python version is still under construction. Using tensor train techniques, the additional WaveTrain package aims at beating the curse of dimensionality.
    Downloads: 0 This Week
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  • 24
    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...
    Downloads: 1 This Week
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  • 25

    f90lafg

    Diffraction related calculations in Fortran 2003

    full snapshots of CRYSFML code and parts of SXTALSOFT code
    Downloads: 0 This Week
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