Search Results for "open-shell" - Page 3
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Showing 294 open source projects for "open-shell"
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xrayutilities
a package with useful scripts for X-ray diffraction physicists
xrayutilities is a python package used to analyze x-ray diffraction data. It can support with performing diffraction experiments and used for common steps in the data analysis. It can read experimental data from several data formats (spec, edf, xrdml, ...); convert them to reciprocal space for arbitrary goniometer geometries and different detector systems (point, linear as well as area detectors); for further processing the data can be gridded (transformed to a regular grid). More... -
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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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LabPlot
Data Visualization and Analysis
LabPlot is a FREE, open source and cross-platform Data Visualization and Analysis software accessible to everyone. -
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Eventer
Rapid, unbiased, reproducible analysis of synaptic events
Eventer is a programme designed for the detection of spontaneous synaptic events measured by electrophysiology or imaging. The software combines deconvolution for detection, and variable length template matching approaches for screening out false positive events. Eventer also includes a machine learning-based approach allowing users to train a model to implement their ‘expert’ selection criteria across data sets without bias. Sharing models allows users to implement consistent analysis... -
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qvge
Qt Visual Graph Editor
qvge is a multiplatform graph editor written in C++/Qt. Its main goal is to make possible visually edit two-dimensional graphs in a simple and intuitive way. Please note that qvge is not a replacement for such a software like Gephi, Graphvis, Dot, yEd, Dia and so on. It is neither a tool for "big data analysis" nor a math application. It is really just a simple graph editor :) -
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R packages (maintained by YJLEE)
R packages for PK/PD modeling , BE/BA, drug stability, ivivc, etc.
These R packages are developed for data analysis of PK/PD modeling & simulation, bioequivalence/bioavailability (BE/BA), drug stability, in-vitro and in-vivo correlation (ivivc), as well as therapeutic drug monitoring (TDM). -
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Kst is the fastest real-time large-dataset viewing and plotting tool available and has basic data analysis functionality. Kst contains many powerful built-in features and is expandable with plugins and extensions.
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DocWire SDK
Award-winning modern data processing SDK in C++20
DocWire SDK, a standout C++20AI driven data processing tool, has received award from SourceForge and strong backing from Microsoft. It handles nearly 100 file types, empowering efficient text extraction, web data extraction, and document analysis. For businesses, the shift to DocWire SDK signifies a leap forward. It promises comprehensive document format support and the ability to extract valuable insights from email boxes, databases, and websites using cutting-edge AI. DocWire SDK aims to... -
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Uranie
Uranie is CEA's uncertainty analysis platform, based on ROOT
Uranie is a sensitivity and uncertainty analysis plateform based on the ROOT framework (http://root.cern.ch) . It is developed at CEA, the French Atomic Energy Commission (http://www.cea.fr). It provides various tools for: - data analysis - sampling - statistical modeling - optimisation - sensitivity analysis - uncertainty analysis - running code on high performance computers - etc. Thanks to ROOT, it is easily scriptable in CINT (c++ like syntax) and Python. Is is... -
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Graph Plotter
GP is a tool to analyse numerical data
GP is aimed to be simple and fast tool to analyse numerical data. It does not claim to replace all other plotters. -
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PlateEditor
PlateEditor, a free web application to work with multi-well plates
PlateEditor is a free web application to work with multi-well plates, from creation of layouts to data visualization and aggregation. It is primarily designed as a tool to help scientists working in the field of biology to simplify and fasten the process of data analysis. It is fully client-side: files are never transferred to the server, ensuring complete security and privacy of research data. It doesn't require any installation. - PlateEditor is available at this... -
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FreeSEM
Free and open-source desktop application designed for SEM
FreeSEM is a free, open-source desktop application designed for researchers and students to perform Structural Equation Modeling (SEM) for statistical and research analysis. It allows users to visually build models using a drag-and-drop interface to create path diagrams and analyze relationships between observed and latent variables. The software supports methods such as exploratory factor analysis, covariance-based SEM, partial least squares SEM, and meta-SEM, and it provides model fit statistics like CFI, TLI, RMSEA, SRMR, and chi-square to evaluate models. ... -
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Parallel and Distributed Process System
NOTICE OF CONSOLIDATION & PARTNERSHIP PENDING As of April 2026, the 20
NOTICE OF CONSOLIDATION & PARTNERSHIP PENDING As of April 2026, the 20 pipelines of the QCAUS/PDPBioGen suites are undergoing consolidation for high-scale institutional research. Core 'Ford 2026' algorithms remain the proprietary IP of the Ford Peace and Justice Foundation. Academic users at partner institutions are currently performing validation; all other commercial inquiries must contact the author Computational Neuroscience: Large-scale neural population dynamics, brain-inspired... -
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EChem++ is a software system based on an object oriented approach to electrochemical experimentation, simulation, and data analysis. Currently, development emphasis lies on the modelling and simulation as well as the analysis modules.
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Enterprise Data Analytics
EDA is the most user friendly reporting tool
EDA is the most user friendly reporting tool: It requires NO technical knowledge. 100% Descriptive information. Start-up in 10 minutes. View results easily. Explore the data for yourself. Automates the publication of information. -
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mzMatch is a Java collection of small commandline tools specific for metabolomics MS data analysis. The tools are built on top of the PeakML core library, providing mass spectrometry specific functionality and access to the PeakML file format.
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CT4AM
Tools for 3D image analysis of additively manufactured parts
CT4AM is a cross-platform toolkit for 3D-image processing in the domain of additive manufacturing for toolpath visualisation or correlation to tomographic data and related materials science. It is written in C++ and provides small, problem-specific applications for viewing, analysing and visualising of volumetric data from micro-CT scans with respect to the complex process parameters and characteristics of additive manufacturing. Moreover, data analysis and processing of G-code are key... -
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Audit Data Analytics, LLC's ADA software is an open source solution for performing operations on audit data, such as filtering specific records and summarizing data sets.
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Data Preprocessing Automate
Data Preprocessing Automation: A GUI for easy data cleaning & visualiz
Data Preprocessing Automation is a Python-based GUI application designed to simplify and automate data preprocessing tasks. It allows users to upload Excel files, automatically handle missing values, remove duplicates, and detect and remove outliers using statistical methods. The application provides data visualization tools, including box plots for distribution analysis and scatter plots for exploring relationships between variables. Users can download the processed data for further... -
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SafeUtils
110+ developer tools as native MacOS, Linux & Windows desktop apps.
Tools: https://safeutils.com/barcode-generator https://safeutils.com/color-picker https://safeutils.com/qr-code-generator https://safeutils.com/qr-code-scanner https://safeutils.com/word-counter https://safeutils.com/base-64-decoder https://safeutils.com/diff-checker https://safeutils.com/hex-to-ascii https://safeutils.com/json-formatter https://safeutils.com/lorem-ipsum-generator https://safeutils.com/random-generator https://safeutils.com/time-converter https://safeutils.com/... -
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FlowViewer
FlowViewer is a web-based netflow data analysis tool.
...FlowViewer has been developed for NASA’s Earth Sciences Data and Information System (ESDIS) networks, and credit goes to NASA for their usual outstanding support of innovation. The FlowViewer tools provide additional graphing and tracking features by utilizing open source software including Thomas Boutrell’s gd, Lincoln Stein's GD, Martien Verbruggen's GD::Graph, and Tobias Oetiker’s RRDtool. FlowViewer v4.6 fixes non-UTC local time environments for FlowViewer and FlowGrapher, and $no_devices_or_exporters FlowMonitor_Collector problem. **Note: SiLK must be v3.8.0 or later. Version 3.9 handles sFlow data. -
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Rust Data Analysis
Rust for data analysis encyclopedia (WIP)
Welcome to the Rust Data Analysis repository! This collection of Jupyter notebooks provides a comprehensive exploration of data analysis using Rust. Powered by a Rust kernel, these notebooks allow you to dive deep into the realm of data analysis, leveraging the capabilities of the Rust programming language. With the help of various Rust libraries, such as ndarray, plotters, and more, you'll be able to extract valuable insights from different datasets with ease. -
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123VCF
An Intuitive and Efficient Tool for VCF file filtration
123VCF has been developed to make the filtration step of VCF files efficient and more importantly easy to understand. It can be used in the most important step of whole exome/genome sequencing data analysis in the research and also clinical settings. User manual: https://dl.adbioinformatics.net/123VCF/123VCF_Manual.ver2.pdf If you use 123VCF, please cite its paper: Eidi, M., Abdolalizadeh, S., Moeini, S. et al. 123VCF: an intuitive and efficient tool for filtering VCF files. BMC... -
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Python Laboratory Operations Toolkit
many useful snippets for using python in a laboratory
A toolkit of Python software useful in a laboratory data acquisition and analysis environment. Includes support for such protocols as VXI-11 (and its extension, LXI), Vernier LabPro (now very old), and National Instruments DSTP (now very old). Also includes data analysis and modelling tidbits. Python3 updates are on the way in the very near future for the biggest packages. the vxi11 package is fully up-to-date, although see the blog post about python 3.13
