Search Results for "data structures"
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Showing 32 open source projects for "data structures"
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Tequila
A High-Level Abstraction Framework for Quantum Algorithms
Tequila is an abstraction framework for (variational) quantum algorithms. It operates on abstract data structures allowing the formulation, combination, automatic differentiation and optimization of generalized objectives. Tequila can execute the underlying quantum expectation values on state-of-the-art simulators as well as on real quantum devices. -
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MuJoCo
Multi-Joint dynamics with Contact. A general purpose physics simulator
...The engine provides a robust C API optimized for real-time computation, making it suitable for scientific research and advanced simulation environments. MuJoCo’s core architecture is performance-tuned and utilizes preallocated data structures created through an XML-based compiler. The platform includes built-in interactive visualization using OpenGL and a native graphical interface for analyzing and testing simulations. Additionally, it offers extensive utility functions for physics computation, Python bindings for developers, and a Unity plug-in to enable integration with game engines and visualization tools. -
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PyTorch Geometric
Geometric deep learning extension library for PyTorch
It consists of various methods for deep learning on graphs and other irregular structures, also known as geometric deep learning, from a variety of published papers. In addition, it consists of an easy-to-use mini-batch loader for many small and single giant graphs, a large number of common benchmark datasets (based on simple interfaces to create your own), and helpful transforms, both for learning on arbitrary graphs as well as on 3D meshes or point clouds. We have outsourced a lot of... -
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OpenFermion
The electronic structure package for quantum computers
OpenFermion is an open source library for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data structures and tools for obtaining and manipulating representations of fermionic and qubit Hamiltonians. For more information, see our release paper. Currently, OpenFermion is tested on Mac, Windows, and Linux. We recommend using Mac or Linux because the electronic structure plugins are only compatible on these platforms. However, for those who would like to use Windows, or for anyone having other difficulties with installing OpenFermion or its plugins, we have provided a Docker image and usage instructions in the docker folder. ... -
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SDF Merger
Desktop application for merging multiple SDF files into a single SDF
SDF Merger is a Python-based desktop application designed for chemists and researchers working with molecular data. The tool provides an graphical interface to merge multiple SDF files containing chemical structures and properties into a single consolidated file. Key Features: 1. User-Friendly GUI: Clean, professional interface with corporate branding 2. Batch Processing: Automatically finds and merges all SDF files in a selected folder 3. -
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seaborn
Statistical data visualization in Python
Seaborn is a Python data visualization library based on matplotlib. It provides a high-level interface for drawing attractive and informative statistical graphics. Seaborn helps you explore and understand your data. Its plotting functions operate on dataframes and arrays containing whole datasets and internally perform the necessary semantic mapping and statistical aggregation to produce informative plots. Its dataset-oriented, declarative API lets you focus on what the different elements of... -
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TexGen is a geometric textile modelling software package to be used for obtaining engineering properties of woven textiles and textile composites. Citing TexGen We would be grateful if you could acknowledge use of TexGen where appropriate and suggest using one of the following references: L P Brown and A C Long. "Modelling the geometry of textile reinforcements for composites: TexGen", Chapter 8 in "Composite reinforcements for optimum performance (Second Edition)", ed. P Boisse,...
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Gato (Graph Animation Toolbox): Animate graph algorithms for example for computing shortest paths, minimal spanning trees, maximum flows or maximal cardinality or weight matchings. Create your own animations using the Animated Data Structures (ADS).
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D0rganizer
Program to manage data and information
Store collected information and data properly using D0rgnizer (The organizer). Create cases, folders, files, and insert images. Compare information between files, and export data to share with your team. Useful for data collection in investigations, ethical hacking, and more. -
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CBMPy
PySCeS Constraint Based Modelling
...CBMPy supports the latest standards for encoding CBM models encoding, SBML L3 FBC, COBRA as well as MIRIAM compliant RDF and custom annotations. Its architecture is both extensible and flexible using data structures that are intuitive to the biologist while transparently translating these into the underlying mathematical structures. . CBMPy implements popular analyses such as FBA, FVA, element/charge balancing, network analysis and model editing as well as advanced methods developed for the ecosystem modelling. CBMPy supports user interaction via: - interactive console or as a library for advanced use - GUI, visual representation of the model, analysis methods - a SOAP based webAPI exposes high level functionality via web services -
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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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FastVersion
FastVersion is a Qgis plugin for data versioning in a Postgis database
...The system uses algorithms and data structures so that information is not duplicated each time a version is created. We recommend downloading it from the Qgis app. Plugins->Manage and Install Plugins->Settings->Show also experimental plugins Plugins->Manage and Install Plugins->Search FastVersion If downloaded from sourceforge, it must be unzipped in \.qgis2\python\plugins -
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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 similarity searches. -
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Py3DN
Morphometric analysis and visualization of the 3D structure of neurons
Py3DN, is an open-source solution providing innovative tools to analyze 3D data collected with the widely used commercial system Neurolucida (MBF). It allows the construction of mathematical representations of neuronal topology, visualization and a variety of morphometric analysis on the neuronal structures. Above all, it provides a flexible environment where new types of analyses can be easily set up allowing total freedom to test new hypotheses. -
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ASN.1 types and codecs (BER, CER, DER) implementation in Python programming language. A collection of various ASN.1-based protocols data structures is supplied in a dedicated Python package. Project moved to GitHub: https://github.com/etingof/pyasn1
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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... -
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WebChemViewer
A simple program for sharing molecular structures with associated data
Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. The output can also be easily incorporated into existing web pages. WebChem Viewer is released under the... -
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OpenCMISS-Zinc
A Library for Interactive Modelling and Visualisation
...Models are represented in Zinc as mathematical fields defined over domains, including finite elements with support for high-order basis functions, complex parameter mappings and time variation, and image-based fields. Further fields can be defined by mathematical expressions and algorithms on existing fields, including image processing filters. Zinc model data structures are dynamic, supporting interactive applications which programmatically create, destroy and modify parts of models. -
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allink
Software for data analysis, image processing, simulations, solver.
...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 operation of Matematica on different sets of data visualized on a Qt graphical interface. DrImage) image manipulation on the Matematica filters. The program is intended to use as less as possible external libs (optional: openGL, gsl, fftw, cgal, png, tiff, boost, MPI, Qt...). -
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PyGAO
Genetic Algorithm Optimization for Python
A simple interface for performing genetic algorithm optimization for numerical problems. I am starting with a stripped-down version, where a solution can be described using a single vector of float numbers. Eventually, I will expand to more generic data structures and add multiple-species search options. For the time being, I have no plans of developing a GUI. For now, this is strictly a computational module. In addition to the standard Python libraries, PyGAO uses numpy. -
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CAPLET
GDS visualization and parallelized capacitance extraction
Project CAPLET is a capacitance extraction toolkit that extract capacitance at field-solver accuracy. CAPLET can directly handle GDS2 layout files into capacitance matrices in both GUI and command line interfaces. The internal extraction algorithm is specialized for VLSI interconnect structures but not exclusively, as long as the structure is of Manhattan geometry and embedded in a uniform dielectric material. -
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ParaSim
Parallelized calculation of molecular similarities
Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently... -
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pyFormex is a program for generating, transforming and manipulating large geometrical models of 3D structures by sequences of mathematical operations.
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The C Protein Folding Library is a minimalistic, high-performance modular library of C functions and data structures for computing folding simulations of proteins on a wide variety of computer hardware.
