Search Results for "open-shell" - Page 16
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Showing 2179 open source projects for "open-shell"
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Xtraq
Xtraq extracts iTRAQ data from .ANZ Peaks results files
Xtraq extracts iTRAQ data from .ANZ Peaks results files. -
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KimPeptid
Analyzes Peptides Properties (Python 3 version)
Analyzes Peptides Properties (Python 3 version). For more information, you can have a look at the README.md file in the source code tree: https://sourceforge.net/p/lp-csic-uab/kimpeptid3/code/ci/default/tree/README.md -
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LymPHOS2
LymPHOS2 Web-App
...DOI: 10.1021/pr800500r - Ovelleiro, D., Carrascal, M., Casas, V., Abian, J., LymPHOS: design of a phosphosite database of primary human T cells. Proteomics 2009, 9, 3741–3751. DOI: 10.1002/pmic.200800701 - Gallardo, Ó., Ovelleiro, D., Gay, M., Carrascal, M., Abian, J., A collection of open source applications for mass spectrometry data mining. Proteomics 2014, 20, 2275-2279. DOI: 10.1002/pmic.20140012 -
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HyLiTE
Hybrid Lineage Transcriptome Explorer
HyLiTE (Hybrid Lineage Transcriptome Explorer) analyzes high-throughput transcriptome data from allopolyploid species. Allopolyploidy describes the formation of a new hybrid organism from the union of two or more different parents. Allopolyploid species carry multiple copies of each gene (homeologs), which often exhibit unusual expression patterns. Homeolog expression levels can technically be determined from next generation sequencing data (RNA-seq), but in practice, assigning reads to... -
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Piko stats
Piko solar inverter data communicator and manager
Piko solar inverter interface. Get online real time data and status. Get also history data. Database management of data. Exports, graphs, ... Manage data and stats using a SQLite or MySQL database. Third party intergration. See the Wiki home page for more informations. -
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Tux Math Scrabble
12÷16×3=9÷4
Latest version 0.9.1 runs on Python3. Date: June 15, 2023 Online/touch-screen version: https://www.asymptopia.com/tuxmathscrabble Encourages kids to construct compound equations and consider multiple abstract possibilities. -
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Coronavirus Tracker API
API for tracking the global coronavirus (COVID-19, SARS-CoV-2)
Provides up-to-date data about Coronavirus outbreak. Includes numbers about confirmed cases, deaths and recovered. Support multiple data sources. Specify source parameter with ?source=nyt. NYT also provides a timeseries! To view timelines of cases by US counties use ?source=nyt&timelines=true. Currently, 3 different data sources are available to retrieve the data. Worldwide Data repository operated by the Johns Hopkins University Center for Systems Science and Engineering (JHU CSSE). U.S.... -
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APBS
Biomolecular electrostatics software
This software has moved to http://www.poissonboltzmann.org/. -
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calculate-curie
Calculates Curie temperature for honeycomb/hexagonal materials
Program to calculate Curie temperatures for hexagonal and honeycomb materials, as described in *2D ferromagnetism at finite temperatures under quantum scrutiny* by *Joren Vanherck, Cihan Bacaksiz, Bart Sorée, Milorad V. Milošević and Wim Magnus*. -
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PyZgoubi is an interface to the Zgoubi particle tracking code written in python. It aims to ease the use of Zgoubi by providing a simple interface to create beam line elements and particles, and to automate running and analysing of simulations.
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Open Drug Discovery Toolkit (ODDT)
Modular and comprehensive toolkit for use in cheminformatics
Open Drug Discovery Toolkit (ODDT) is modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc. ODDT is written in Python, and makes extensive use of Numpy/Scipy. You can use any supported toolkit united under common API (for reference see Pybel or Cinfony). All methods and software based on Pybel/Cinfony should be drop-in compatible with ODDT toolkits. -
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An Open Source IEC 61131-3 Integrated Development Environment, providing PLCOpen SoftPLC programming, CanOpen IO's, and SVG based HMI.
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OpenMultiphysics
Application Integration for HPC Multiphysics
The OpenMultiphysics project is the home for community-driven development of application integration technologies designed to aid in the design and implementation of multiphysics simulation capabilities. Design and development in this project is driven by the Consortium for Open Multiphysics. Feel free to visit us at our GitHub site as well: https://github.com/IllinoisRocstar/IMPACT -
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PBTK Optimizer
Application for optimization of parameters in PBTK models
Physiologically based toxicokinetic (PBTK) modeling offers great promise in environmental risk assessment, potentially speeding up dose-response studies while minimizing animal testing. Some limitations exist in the PBTK field, such as difficulty of model development and a lack of application specific software tools to help modelers. Some parameters used in PBTK models, such as tissue weights, are easily measure. Other parameters can be determined through in-vitro experiments or through... -
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The TRANSIMS Studio application is an integrated development environment for the TRansportation ANalysis and SIMulation System (TRANSIMS). Components include a run time environment to execute TRANSIMS in parallel, as well as a full featured GUI.
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C++QED
A framework for simulating open quantum dynamics
C++QED is an application-programming framework for simulating open quantum dynamics in general. It has demonstrated the ability to simulate full Master equation of up to several thousand, and quantum trajectories of up to several hundred thousand dimensions. The basic idea is to allow users to build arbitrarily complex interacting quantum systems out of free subsystems and interactions (elements), and simulate their time evolution with a number of available time-evolution drivers. ... -
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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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An open source framework for LC-MS based proteomics and metabolomics. OpenMS offers data structures and algorithms for the processing of mass spectrometry data. The library is written in C++. Our source code and wiki lives on GitHub (https://github.com/OpenMS/OpenMS).
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weatherPi
An extensible weather sensor recording network, based on Raspberry Pis
A distributed network of sensors with a central data store, to record environmental data. Project goals include: * to serve as a teaching outlet for: ** sensor programming ** distributed data collecting ** web APIs ** database ** web UI for numerical data ** graphing data sensibly It also gives me some infotainment in new (to me) technologies, and as an excuse to scatter ever more Raspberry Pis around my home. -
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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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powerfactory-fmu
The FMI++ PowerFactory FMU Export Utility
This project has been moved to: https://github.com/fmipp/powerfactory-fmu The FMI++ PowerFactory FMU Export Utility is a stand-alone tool for exporting FMUs for Co-Simulation (FMI Version 1.0 & 2.0) from DIgSILENT PowerFactory models. It is open-source (BSD-like license) and freely available. It is based on code from the FMI++ library and the Boost C++ libraries. The FMI++ PowerFactory FMU Export Utility provides a graphical user interface (new in version v1.0) and - alternatively - Python scripts that generate FMUs from certain PowerFactory models. Additional files (e.g., time series files) and start values for exported variables can be specified. ... -
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RoboSchool
Open source software for robot simulation, integrated with OpenAI Gym
...While the project has since been deprecated in favor of more modern frameworks, it remains historically significant as a bridge between early reinforcement learning research and scalable, open-access environments. Its goal was to make reproducible robot learning experiments available to a wider audience without restrictive dependencies . -
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TI2BioP allows mainly the calculation of topological indices (spectral moments) derived from inferred and artificial 2D structures of DNA, RNA and proteins being possible to carry out a structure-function correlation irrespective of sequence alignments. TI2BioP version 3.0 is a python platform with a graphical interface designed for Windows, Linux and Mac OS.
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pyindi-client
Python binding to the libindi library
This project offers a python binding to the libindi library. It uses the Simplified Wrapper and Interface Generator (SWIG). You may generate a PyIndi module which mainly defines an IndiClient class. This class could be used to build python scripts able to interact with indi servers using sendNew* methods and implementing new* methods of the BaseMediator class. PyQt applications may also be built on top of IndiClient, thus allowing rapid development of GUI Indi clients. Besides Python there... -
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dxf2gbr
free simple dxf to gerber file converter
freeware converter autocad (.dxf) file to gerber (.gbr). Currently dxf 2010 is partly supported. Feel free to contribute patches/extensions.
