Search Results for "computational chemistry software"

The notebook extends the console-based approach to interactive computing in a qualitatively new direction, providing a web-based application suitable for capturing the whole computation process: developing, documenting, and executing code, as well as communicating the results. The Jupyter notebook combines two components. A web application, which is a browser-based tool for interactive authoring of documents which combine explanatory text, mathematics, computations and their rich media...

A really fast static spatial index for 2D points and rectangles in JavaScript. An efficient implementation of the packed Hilbert R-tree algorithm. Enables fast spatial queries on a very large number of objects (e.g. millions), which is very useful in maps, data visualizations and computational geometry algorithms.

QXRD is software for the acquisition and analysis of X-ray data taken with 2 dimensional detectors. The software can drive a Perkin Elmer XRD series flat panel detector and can be remote-controlled via a socket interface, or directly from SPEC

QST, the worlds unparalleled open source, multi-tenant, online/lan assessment software. From a quick quiz on your phone to very large scale, high stakes, proctored desktop testing, we make it easy/secure/economical. Our intuitive design contains features (Immediate detailed results, Create/Export/Import/Convert Questions, WYSIWYG/Math-Chemistry/Basic Editors, Question/Item Bank, Multiple Question Types, Multiple Delivery Styles, Multiple Delivery/Results Options, Adaptive/Branching Questions, Randomly Chosen Questions, Print a QST, Auto Marking, Display explanations for questions, easily administer users, etc.) that rival or surpass those in commercial online examination systems. ...

The supervised-reptile repository contains code associated with the paper “On First-Order Meta-Learning Algorithms”, which introduces Reptile, a meta-learning algorithm for learning model parameter initializations that adapt quickly to new tasks. The implementation here is aimed at supervised few-shot learning settings (e.g. Omniglot, Mini-ImageNet), not reinforcement learning, and includes scripts to run training and evaluation for few-shot classification. The fundamental idea is: sample a...

We leverage the most cutting-edge computational technologies to develop a virtual reality (VR) system - VRmol - that provides the visualization and analysis of macromolecule structures in an infinite virtual environment on the web. VRmol is natively built with WebVR technology, providing all structural analysis functions in a fully immersive, inspiring virtual environment.

This repository implements Steven Fortune’s algorithm (sweep-line method) for generating Voronoi diagrams in JavaScript, providing a performant browser-side solution for computational geometry of planar point sets. With this library you can feed a set of sites (points) and compute their Voronoi cells – the partition of the plane into regions closest to each site – in O(n log n) time. It’s especially useful in web UIs, visualizations, interactive maps, and generative-art contexts where you...

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 FreeBSD license. ...

OSCAR (Open Source Chemistry Analysis Routines) is software for the semantic annotation of chemistry papers. The modules OPSIN (a name to structure converter) and ChemTok (a tokeniser for chemical text) are also available as standalone libraries.

Biomedical Information Management System (BIMS) is a modular multilayer object - oriented software architecture, which provides a flexible computational solution to capture and manage a heterogeneous biomedical data: textual and visual information.

The project aims to extend the PHP scripting language to enable PHP developers to write bioinformatics applications more rapidly than if they had to start from scratch using \"vanilla php\".