Search Results for "python data analysis"
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Showing 76 open source projects for "python data analysis"
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ChemCrow
Chemcrow
ChemCrow is an AI-powered framework designed to assist in chemical research and discovery. It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development. -
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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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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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KherveFitting
Fit X-ray Photoelectron Spectroscopy (XPS) and Raman data
KherveFitting is a full featured XPS & now Raman fitting software for Windows & macOS that is simple and easy to use. KherveFitting can open Excel files (.xlsx) or import/convert .vms, .avg, .kal, .spe (Thermo, Kratos, Specs, Scienta, Omicron, Phi) files into Excel format. 5 background types available: Tougaard, Shirley, Smart, Adaptive Smart. Various peak fitting models: Product and Sum of Gaussian and Lorentzian (GL & SGL), Voigt, Asymmetric Lorentzian (LA), Doniac-Sunjic (G*DS) and many... -
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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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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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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using... -
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ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.
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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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GNNePCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
Embark on a cutting-edge journey with our project that harnesses the power of Graph Neural Networks to estimate pure-component parameters of the state-of-the-art Equation of State, ePC-SAFT. We aim to empower users to leverage this robust equation without the need for prior experimental data, revolutionizing the calculation of thermodynamic properties and enhancing process simulations. FeOS is used for the PC-SAFT calculations. The estimated parameters can be used in DWSIM and Aspen HYSYS... -
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Argo
ARGO is a program for analysis of electronic structure calculations
The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition... -
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tools4vasp
Management and Analyzis of VASP calculations
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PyNanoLab
data analysis and Visualization with matplotlib
PyNanoLab contains a variety of tools to complete the data analysis, statistics, curve fitting, and basic machine learning application. Visualization in pynanolab is based on matplotlib. The setup tools is desinged to control and set-up all the details of the figure with a GUI. -
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used... -
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CEA Simplified
tkinter wrapper for NASA CEA focused in rocket chemistry explanations
CEA Simplified is a GUI for a released version of NASA's CEA program from the 1970s. It is similar to the rocketCEA library for python or the ProPEP GUIs in that it attempts to provide an updated tool for using the same underlying software, but it is more focused on being beginner friendly. -
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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. -
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Tools for analysis of multiwavelength anomalous diffraction data collected on synchrotron beamlines, more specifically developed for grazing incidence diffraction on nanostructures.
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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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QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.
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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.
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ParamIT
a Toolset for Molecular Mechanical Force Field Parameterization
ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. The developed tools include: 1) generator... -
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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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Collaborative Computing Project for NMR
Collaborative Computing Project for NMR (CCPN)
The Collaborative Computational Project for NMR (CCPN) provides tools and knowledge to maximise the impact of the biological NMR studies. The CCPN software facilitates data analysis and software integration. The project actively promotes the exchange of knowledge and provides training and best practices for the NMR community. CCPN also has a leading role in the development of a NMR data-sharing standard and coordination of NMR instrumentation proposals for RCUK and BIS. The 28 partners of CCPN... -
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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.
