Search Results for "open-shell" - Page 5
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Showing 2179 open source projects for "open-shell"
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SPELL
Satellite Procedure Execution Language and Library
SPELL is a framework composed of an integrated environment for the development and execution of satellite automated procedures. It is capable of running any procedure via different Ground Control System and for any spacecraft. The goal of SPELL is to have a powerful and readable automation language, which can be shared across Satellite Operators and Satellite Manufacturers. If we all use the same language, the cost and the risk associated with automated procedures will go down! SPELL... -
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Asymptote
2D & 3D TeX-Aware Vector Graphics Language
Asymptote is a powerful descriptive vector graphics language for technical drawing, inspired by MetaPost but with an improved C++-like syntax. Asymptote provides for figures the same high-quality typesetting that LaTeX does for scientific text. -
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Seamly2D
Free and open source pattern design software
Seamly2D enables the design, reuse, and remix of digital sewing patterns for creating bespoke-fit, specialty-sized, and ready-to-wear-sized clothing. Users have the right to utilize, sell, share, and distribute their patterns in any way they choose. * Downloads: https://seamly.io * Support: https://forum.seamly.io * Code: https://github.com/fashionfreedom/seamly2d * License: GPLv3+ -
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HEALPix
Data Analysis, Simulations and Visualization on the Sphere
Software for pixelization, hierarchical indexation, synthesis, analysis, and visualization of data on the sphere. Please acknowledge HEALPix by quoting the web page http://healpix.sourceforge.net (or https://healpix.sourceforge.io) and publication: K.M. Gorski et al., 2005, Ap.J., 622, p.759 Full software documentation available at https://healpix.sourceforge.io/documentation.php Wiki Pages: https://sourceforge.net/p/healpix/wiki/Home Exchanging Data with HEALPix (in FITS files):... -
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KherveFitting
Fit X-ray Photoelectron Spectroscopy (XPS) and XAS data
KherveFitting is a full featured XPS, XAS and 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 more . ... -
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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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MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
... - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact us - kabeermuzammil614@gmail.com MzDOCK Development - Available on WindowsOS and Linux ubuntu 22.04 and more - Software Authorship - Muzammil Kabier -
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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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Grassroots DICOM
Cross-platform DICOM implementation
Grassroots DiCoM is a C++ library for DICOM medical files. It is accessible from Python, C#, Java and PHP. It supports RAW, JPEG, JPEG 2000, JPEG-LS, RLE and deflated transfer syntax. It comes with a super fast scanner implementation to quickly scan hundreds of DICOM files. It supports SCU network operations (C-ECHO, C-FIND, C-STORE, C-MOVE). PS 3.3 & 3.6 are distributed as XML files. It also provides PS 3.15 certificates and password based mecanism to anonymize and de-identify DICOM datasets. -
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Repeater-START
Showing The Amateur radio Repeaters Tool
Repeater-START (Showing The Amateur Repeaters Tool) is an app to view nearby ham radio repeaters. It runs on Windows, Android, Ubuntu Linux and Raspbian for Raspberry-pi, Librem Phone, Pinephone/Manjaro Linux etc. -
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BioXTAS RAW
Processing and analysis of Small Angle X-ray Scattering (SAXS) data.
BioXTAS RAW is a program for analysis of Small-Angle X-ray Scattering (SAXS) data. The software enables: creation of 1D scattering profiles from 2D detector images, standard data operations such as averaging and subtraction, analysis of radius of gyration (Rg) and molecular weight, and advanced analysis using GNOM and DAMMIF as well as electron density reconstructions using DENSS. It also allows easy processing of inline SEC-SAXS data and data deconvolution using the evolving factor analysis... -
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Linux GPIB Support
Linux GPIB Driver package (source)
The Linux GPIB Package is a support package for GPIB (IEEE 488.2) hardware. The package contains a development environment consisting of a GPIB library written in C, kernel driver modules, and bindings for several other languages. -
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CAIRO for AERMOD
AERMOD, visualisation, input, modelling and compiling tool
...CAIRO for AERMOD (Compile AERMAP, AERMOD and AERPLOT Input and Run Output) aimed at streamlining the process of making complex input file, with unique syntax and running them. While obviating the need to manually write inputs and running the program through Shell -
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SOFA is a statistics, analysis, and reporting program with an emphasis on ease of use, learn as you go, and beautiful output.
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miRge3
Comprehensive analysis of small RNA sequencing data
An update to Python package to perform comprehensive analysis of small RNA sequencing data, including miRNA annotation, A-to-I editing, novel miRNA detection, isomiR analysis, visualization through IGV, processing Unique Molecular Identifieres (UMI), tRF detection and producing interactive graphical output. miRge3.0 is developed in python v3.8 and is a recent update of our previous version miRge2.0. This build includes command line interface (CLI) and cross-platform Graphical User... -
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CBFLIB is a library of ANSI-C functions providing a simple mechanism for accessing Crystallographic Binary Files (CBF files) and Image-supporting CIF (imgCIF) files. The CBFLIB API is loosely based on the CIFPARSE API for mmCIF files.
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SMILI
Scientific Visualisation Made Easy
The Simple Medical Imaging Library Interface (SMILI), pronounced 'smilie', is an open-source, light-weight and easy-to-use medical imaging viewer and library for all major operating systems. The main sMILX application features for viewing n-D images, vector images, DICOMs, anonymizing, shape analysis and models/surfaces with easy drag and drop functions. It also features a number of standard processing algorithms for smoothing, thresholding, masking etc. images and models, both with graphical user interfaces and/or via the command-line. ... -
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Madagascar is a software package for geophysical data processing and reproducible numerical experiments. The package mission is to provide a convenient environment for researchers working with digital image and data processing in geophysics and related fields.
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asammdf
Fast Python reader and editor for ASAM MDF / MF4 (Measurement Format)
*asammdf* is a fast Python parser and editor for ASAM (Associtation for Standardisation of Automation and Measuring Systems) MDF / MF4 (Measurement Data Format) files. It supports MDF versions 2 (.dat), 3 (.mdf) and 4 (.mf4). *asammdf* works on Python 2.7, and Python >= 3.4 -
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Minsky
System dynamics program with additional features for economics
Minsky brings system dynamics and monetary modelling to economics. Models are defined using flowcharts on a drawing canvas (as are Matlab's Simulink, Vensim, Stella, etc). Minsky's unique feature is the "Godley Table", which uses double entry bookkeeping to generate stock-flow consistent models of financial flows. Minsky is good for demonstrating mathematics too, with the most "math-like" interface in system dynamics. Sign up to Minsky's Patreon page (for as little as $1 a month) at... -
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GeigerLog
Python program for Geiger counters and Environmental Sensors
GeigerLog is a combination of data logger, presenter, and analyzer, and is now released in version 2.1! Based on Python (Version 3), it runs on Linux, Windows, Macs, Raspberry Pi, and other. GeigerLog is WiFi-enabled for servers and clients; it can be monitored by SmartPhone. Initially developed for Geiger counters, it is now a more universal tool, which equally well handles data like temperature, air-pressure, humidity, CO2. Continues to support Geiger counters like GQ Electronic's... -
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SPPAS
SPPAS - the automatic annotation and analyses of speech
SPPAS is a scientific computer software package written and maintained by Brigitte Bigi of the Laboratoire Parole et Langage, in Aix-en-Provence, France. Available for free, with open source code, there is simply no other package for linguists to simple use in the automatic annotations of speech, the analyses of any kind of annotated data and the conversion of annotated files. SPPAS is able to produce automatically speech annotations from a recorded speech sound and its orthographic transcription. SPPAS is helpful for the analysis of any annotated data: estimate statistical distributions, make requests, manage files, visualize annotations. ... -
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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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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/QSPR development 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... -
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QUAST
Quality Assessment Tool for Genome Assemblies
QUAST performs fast and convenient quality evaluation and comparison of genome assemblies. It is maintained by the Gurevich lab at HIPS (https://helmholtz-hips.de/en/hmsb). For the most up-to-date description, please visit http://quast.sf.net. Below are just some highlights. QUAST computes several well-known metrics, including contig accuracy, the number of genes discovered, N50, and others, as well as introducing new ones, like NA50 (see details in the paper and manual). A...
