Search Results for "open-shell" - Page 30
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Showing 2179 open source projects for "open-shell"
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FingerID
Metabolite identification via machine learning.
[NOTICE!] FingerID since version 1.4 will be hosted on github: https://github.com/icdishb/fingerid A metabolite identification software using tandem mass spectrometry and kernel methods. The related paper can be found at http://bioinformatics.oxfordjournals.org/content/early/2012/07/18/bioinformatics.bts437.abstract. Now it supports unix/linux like system. -
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MDcons(Molecular Dynamics consensus)
Interpretation of Biomolecular MD simulations
MDcons is a tool to analyze conserved contacts during Molecular Dynamics (MD) simulations of Protein, Rna, Dna & Ligand based complexes. The input is either a Molecular Dynamics trajectory or a set of snapshots. The input can also be a single snapshot. The outputs are (1) map of most/less frequently conserved contacts during MD (2) a list of most/less frequently conserved contacts during MD. -
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wmtsa-python
Discrete wavelet methods for time series analysis using python
Several python libraries implement discrete wavelet transforms. However, none of them, or at least none that I know, is aimed at scientific use. This library aims at filling this gap, in particular considering discrete wavelet transform as described by Percival and Walden. This module started as translation of the wmtsa Matlab toolbox (http://www.atmos.washington.edu/~wmtsa/), so most naming conventions and most of the code structure follows their choices. The code uses a mix of python and... -
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FABS
Fluorescence and absorption spectroscopy made easy
FABS is a program designed to run a fluorescence/absorption spectrometer on Windows. The program analyzes spectra and provides graphs and data files. Users may choose to input video files from cell phones or other cameras, still images, or even live streams of video from webcams. FABS can perform any necessary calibration and image preprocessing. Experienced users have a number of more advanced options such as background subtraction, adjustments for nonlinearities in detector response,... -
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miRStat
identification of common sets of microRNAs for groups of genes
miRStat enables identification of regulatory microRNA targeting several genes in a custom gene group. This Python application is based on the TargetScan 6.2 microRNA target prediction data. Conserved and Nonconserved site context+ scores files are required (unzip and place to directory with program). Available at http://targetscan.org/cgi-bin/targetscan/data_download.cgi?db=vert_61 -
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MapFramer
Create cartographic map frames from an XML template
mapframer is a commandline program that reads a map frame specification from an XML-file and outputs a map frame to a PDF-file. -
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C++, Matlab and Python library for Hidden-state Conditional Random Fields. Implements 3 algorithms: LDCRF, HCRF and CRF. For Windows and Linux, 32- and 64-bits. Optimized for multi-threading. Works with sparse or dense input features.
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Spatio-temporal simulation environment (STSE) is set of tools used to perform spatio-temporal simulations, dedicated mainly to biological systems. Main development language is Python. Tools are currently based on: EPD, VTK, qhull, openalea, PlantGL.
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LWPR
Locally Weighted Projection Regression (LWPR)
Locally Weighted Projection Regression (LWPR) is a fully incremental, online algorithm for non-linear function approximation in high dimensional spaces, capable of handling redundant and irrelevant input dimensions. At its core, it uses locally linear models, spanned by a small number of univariate regressions in selected directions in input space. A locally weighted variant of Partial Least Squares (PLS) is employed for doing the dimensionality reduction. Please cite: [1] Sethu... -
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CoLabR
A simple user interface to the R software environment.
A simple user interface to the R software environment. It is designed for people new to R and provides the user with easy access to their variables and data along with pointers to the most basic commands. It also allows for multiple people to share data across different sessions on different machines. In this way it also offers a collaborative environment for people to work together in remote locations. -
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Data logger, manipulator and visualizer. Receives data in CSV format from stdio.
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Vibeplot presents a new and attractive way to visualize vibrational analysis from density functional calculations (DFT). It is especially targeted at the chemists. The interface can either be scripted or used interactively with QVibeplot.
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Aelius Brazilian Portuguese POS-Tagger
Python, NLTK-based package for shallow parsing of Brazilian Portuguese
Aelius is an ongoing open source project aiming at developing a suite of Python, NLTK-based modules and interfaces to external freely available tools for shallow parsing of Brazilian Portuguese. It also includes language resources such as language models, sample texts, and gold standards. Presently, Aelius already offers facilities for POS-tagging and chunking corpora and outputting annotations in different formats, such as in XML in the TEI P5 encoding scheme. -
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Research Master
wxpython research organization tool with LaTeX flashcards
ResearchMaster is a tool that you can trust to help with organization, multitasking, and research. ResearchMaster provides a place to capture your fleeting thoughts and ideas, and it allows you to hit-the-ground-running on projects. -
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mitoMaker
mitoMaker - a mitochondria assembly and annotation script
mitoMaker is a pipeline script developed to simplify the assembly and automatic annotation of mitochondrial genomes, based on raw NGS reads and an optional target reference. mitoMaker calls well known assemblers and algorithms, such as SOAPdenovo, MIRA and blast+ and parses their results providing easily readable outputs, such as FASTA, GENBANK, SEQUIN, PNG and others. General pipeline: 1-iterative De Novo assembly, with different k-mer values, trying to assemble a build that matches... -
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N.Tesla
Numerical Transient Simulator for Power System
.... _______________________________ Great news. Version 0.6.6 is released with HVDC and Switched shunt model for powerflow. Please leave feedback to the developer. N.Tesla is an open source project to provide students and researchers of EE with a tool to implement new models for power system study and research. N.Tesla is short for Numerical TransiEnt SimuLAtor for power system and is in memory of Nikola Tesla, one the greatest scientists in alternating current power system. If you have any questions, please contact the author by send email to [lichgang AT gmail DOT com] or leave feedback in the Discussion forum. ... -
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Pugsly
Command-line, PubChem PUG client, written in Python
Command-line, PubChem PUG client, written in Python; developed for Linux -
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Pyntrez
Command-line, Entrez, NCBI e-utilities client, written in Python
Command-line, Entrez, NCBI e-utilities client, written in Python; developed for Linux -
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ThermV
Comprehensive thermal analysis software package
ThermV thermal analysis software package aims to provide the most sophisticated automatic analysis of thermal analysis data (TG/DTG, DTA and DSC). It offers new algorithm for concurrent peak deconvolution at different heating rates and provides full kinetic analysis of these data, including isoconversional methods for Ea, determination of reaction model and full kinetic triplet, Avrami coefficients, and dimensionality of crystal growth for reactions in the solid state. The project is... -
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Pugsly PubChem Client
Command-line, PubChem PUG client, written in Python
Client to the PubChem Tool (PCT), The Power User Gateway (PUG). Written in Python and developed for use with Linux. -
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diCal-IBD
diCal-IBD predicts identical by descent tracts using sequence data
diCal-IBD can be used for predicting identical by descent (IBD) tracts in sequence data. It provides means for calculating the accuracy of the prediction, if the true tracts are available, plotting of the predicted tracts, their TMRCA (time to the most recent common ancestor) and corresponding posterior probabilities, and identification of putative recent positive selection through investigation of average IBD sharing -
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Pyntrez NCBI Database Client
Command-line, Entrez, NCBI e-utilities client, written in Python
Comman-line client to Entrez, e-utilities, written in Python, developed for Linux -
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wreport has moved to: https://github.com/ARPA-SIMC/wreport dballe has moved to: https://github.com/ARPA-SIMC/dballe bufr2netcdf has moved to: https://github.com/ARPA-SIMC/bufr2netcdf
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...Please use the flowing pages for up-to-date information about cclib: Repository (source code, tracker) - https://github.com/cclib/cclib Online documentation - http://cclib.github.io/ cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.
