Showing 81 open source projects for "sector"

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  • 1
    orbkit (Moved to Github)

    orbkit (Moved to Github)

    A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum

    PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,...
    Downloads: 0 This Week
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  • 2
    RDKit

    RDKit

    Open-Source Cheminformatics and Machine Learning

    A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and...
    Downloads: 4 This Week
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  • 3
    ProtPOS

    ProtPOS

    Prediction of PROTtein Preferred Orientation on a Surface

    ProtPOS is a self-contained, lightweight, and easy-to-use software package for predicting the preferred orientation of protein on a given surface upon initial adsorption. It searches quickly for the low energy protein poses in all translational and rotational degrees of freedom of the protein with respect to the surface using particle swarm optimization. Each successful run returns the lowest energy orientation of the protein on the surface in PDB format, which is readily used for MD...
    Downloads: 1 This Week
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  • 4

    HYBRYD

    Library written in C with Python API for IPv6 networking

    This project is a rewritten of an initial project that I've called GLUE and created in 2005. I'm trying to readapt it for Python 2.7.3 and GCC 4.6.3 The library has to be build as a simple Python extension using >python setup.py install and allows to create different kind of servers, clients or hybryds (clients-servers) over (TCP/UDP) using the Ipv6 Protocol. The architecture of the code is based on brain architecture. Will put an IPv6 adress active available as soon as...
    Downloads: 0 This Week
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  • 5
    A toolkit in C++ and python to process both experimental and simulation data of colloidal particles. Includes among others * a multiscale particle tracking algorithm [1] whose C++ implementation is optimised for 3D confocal data. Python implementation is more versatile (2D and 3D data). * a Leica file reader, * Steindhard bond orientational order calculation * a VTK file writer 1. Leocmach, M. & Tanaka, H. A novel particle tracking method with individual particle size measurement...
    Downloads: 0 This Week
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  • 6

    iMir

    Integrated pipeline for HT miRNA-Seq data analysis

    Processing of smallRNA-Seq data to gather biologically relevant information requires application of multiple statistical and bioinformatics tools from different sources, each focusing on a specific step of the analysis pipeline. The analytical workflow can be challenging for the continuous interventions by the operator, a critical factor when large numbers of datasets need to be analyzed at once. To allow a flexible and comprehensive analysis of smallRNA-Seq data we designed a novel modular...
    Downloads: 0 This Week
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  • 7
    MDcons(Molecular Dynamics consensus)

    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.
    Downloads: 3 This Week
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  • 8

    Larch: Data Analysis for X-ray Spectra

    Data Processing and Analysis for X-ray Spectroscopy and More

    Larch is a scientific data processing language that is designed to be easy to use for novices and complete enough for advanced data processing and analysis. Larch provides a wide range of functionality for dealing with arrays of scientific data, and basic tools to make it easy to use and organize complex data. Larch has been primarily developed for dealing with x-ray spectroscopic and scattering data, especially the kind of data collected at modern synchrotrons and x-ray sources. ...
    Downloads: 2 This Week
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  • 9
    NanoCap

    NanoCap

    Carbon Fullerene and Capped Nanotube Generator

    NanoCap is a generic application for the construction of low energy fullerene and capped nanotube structures. It provides an ideal tool to accompany the study of finite carbon molecules using computer simulation. The implementation involves a standalone application which includes a GUI and allows for dynamic visual inspection through 3D rendering. In addition, the NanoCap core libraries can be used in custom Python scripts that enabled the user to produce structures in bulk or to include the...
    Downloads: 1 This Week
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  • 10
    Protospacer

    Protospacer

    Rapid gRNA design and validation for CRISPR

    Sign up to our mailing list at http://www.protospacer.com/contact.html. Protospacer allows researchers to build, analyze, and share their own database of CRISPR target-sites. This enables the development of custom libraries and helps to transfer the CRISPR technology to new organisms. Each Protospacer database is a simple catalogue of all possible Cas9 target-sites within a given FASTA sequence, i.e. all NGG/NAG sites. Protospacer then allows the user to sub-select targets from the...
    Downloads: 0 This Week
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  • 11
    SPADE

    SPADE

    A toolkit for developing and deploying protein structure algorithms.

    The Structural Proteomics Application Development Environment is a Python tool kit for developing and deploying bioinformatics applications. Handles graphics, analysis, and modeling of protein sequence and structure. Source and Win installers available. SPADE source code can be cloned from http://www.github.com/deaconjs/SPADE.
    Downloads: 0 This Week
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  • 12
    allink

    allink

    Software for data analysis, image processing, simulations, solver.

    Collection of utilities based on two basics classes: Matematica and VarData. Matematica) performs math operations on vectors and matrices for smoothing, interpolation, convolution, image processing... VarData) manipulate a structure of points connected by links. Addraw) openGL engine. ElPoly) analyze mechanical properties of polymer and membrane like structures. Addyn) perform molecular dynamics and Monte Carlo simulations and has a solver for 4th oder PDE. Avvis) perform all the...
    Downloads: 0 This Week
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  • 13
    Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc. The result can be saved in relational database.
    Downloads: 0 This Week
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  • 14
    BODE: Bioinformatics ODds and Ends
    A collection of bioinformatics-related software created by members of Cancer Research UK (possibly among others).
    Downloads: 0 This Week
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  • 15

    nwbas2ecce

    nwbas2ecce converts nwchem basis set files to the ECCE format

    The basis sets included with ECCE have -- as far as I can tell -- not been updated for many years. In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series. nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool. The process isn't completely automatic, but I also believe that it shouldn't be to...
    Downloads: 0 This Week
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  • 16
    gbview
    is a interactive molecular visualisation program designed especially designed for coarse-grained simulation of non-spherical particles. Ellipsoids (Gay-Berne), disks, and custom shaped uniaxial particle (e.g. pear-shaped particles) can be represented.
    Downloads: 0 This Week
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  • 17

    u/sbmv2012

    Taxonomy assignment of metazoans using a python based pipeline

    The aim of this project is to create an automated pipeline for taxonomic assignment of DNA sequences obtained from environmental samples. We develop a series of python scripts to process the raw sequence data obtained from benthic environmental samples and to taxonomical assignment of these sequences and finally to integrate all data in a relational database.
    Downloads: 0 This Week
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  • 18

    Primer Design Tool

    Design PCR primers

    A simple tool to design DNA primers for mutagenesis in BGME lab (JHU). Allows users to select or enter background sequence and add current and new mutations. During the design process, users are presented with various updating checks to guide them.
    Downloads: 0 This Week
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  • 19
    SMMP (Simple Molecular Mechanics for Proteins) is a program library for protein simulations with an emphasis on advanced Monte Carlo algorithms. It includes various force fields to calculate the energy of a protein and protein-protein interactions.
    Downloads: 0 This Week
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  • 20
    DArmstadt MAgnetic Resonance Instrument Software
    Downloads: 0 This Week
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  • 21

    xyz2eps

    python command line utility to print xyz-geometry to eps file format.

    xyz2eps.py is an command line utility written in Python programing language which prints the geometry from xyz-file directly to the eps-file format. Originally it was designed to study the problems related to grain boundaries in graphene.
    Downloads: 0 This Week
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  • 22
    PyBact is an open source software written in Python for Bacterial Identification. The software generates simulated data matrix which accurately represents the probabilistic positive/negative results of the tested biochemical test.
    Downloads: 4 This Week
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  • 23
    A GUI program to create the plasmid database forms for BGME lab. This program presents user with a data entry form for entering plasmid information and automatically converts DNA sequence to protein, aligns it, and creates text output file.
    Downloads: 0 This Week
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  • 24
    Protein Cavity Search
    Software to identify cavities and crevices in proteins. The goal is to be able to take a protein structure, and to differentiate between five different types of environments for each residue: buried, surface, interfacial, cavity, or crevice.
    Downloads: 0 This Week
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  • 25
    PySpline is a graphical, cross-platform program for processing X-ray absorption spectroscopy (XAS) and Extended X-ray absorption fine structure (EXAFS) data. It allows processing parameters to be adjusted and observe the effect on R-space data.
    Downloads: 0 This Week
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