Search Results for "framework"

ChemCrow is an AI-powered framework designed to assist in chemical research and discovery. It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development.

...How to use: 1. Unzip the archive. 2. Run the "Dianna_Startup.exe" file. 3. Use "Help" through the menu. Required: • Windows 7 or newer • Microsoft .NET Framework 4: www.microsoft.com/en-US/download/details.aspx?id=17851 (Web Installer, 1 Mb) www.microsoft.com/en-us/download/details.aspx?id=17718 (Standalone Installer, 48 Mb) • Microsoft Visual C+

...The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation and Eye irritation prediction -Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Skin sensitisation reactivity domain -Kroes TTC Decision tree -SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction -Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC) -Structural Alerts for Functional Group Identification (ISSFUNC) -Structural alerts associated with covalent protein binding and DNA binding. - Ames mutagenicity Toxtree provides a plugin framework to incorporate different approaches to the estimation. Platform independent (written in Java), with the use of The Chemistry Development Kit.

Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.

CueMol - Molecular Visualization Framework based on OpenGL, Mozilla XULRunner, and javascript

CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. ...

ElemenTable is a colorful periodic table of elements application for Windows (requires .NET Framework v.4.5 or higher). It gives many important information, e.g. atomic mass or electronegativity, about all current chemical elements from Hydrogen [1] to Oganesson [118]. All elements are ordered in a colorful periodic table layout which can be changed in color to show either the element groups, the element states or the element types.

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.

Periodic Table of Elements is a quick reference tool that allows you a quick glance to get general information about an element. The program is for educational purposes.

...All free software for viewing NMR spectra I found on the internet did not satisfy, therefore I decided to spend some time writing an open source viewer. The program is based on wxWidgets, an excellent open source framework which allows to design truly cross platform applications. The program is supposed to be portable to different OS, especially Linux and Windows.

ProtoMol is an object-oriented component based framework for molecular dynamics simulations.

Generates highly configurable bohr models in any resolution for all elements. You can export all bohr models as a specific format in a click of a button. Requires .NET Framework 4.5

BETR-Research (BETRS) is a modelling framework to create spatially resolved multimedia models for the environmental fate- and transport of chemical contaminants. It is intended to serve the research community and can be used as a teaching tool.

Provides a PHP-based framework for WebServices that interoperate with the Mobile Molecular DataSheet app (for iOS and BlackBerry). The source files can be deployed on a PHP-capable web server and to provide access to chemical information services to the mobile app.

Python module for manipulation of Crystallographic Information Framework (CIF) files

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

A framework to support scientific experiments: acquiring, visualizing, analyzing, and managing experimental data. Initially developed to support the experimental process on two beamlines at the Canadian Light Source synchrotron (lightsource.ca).

Framework for uncertainty propagation in predictive models targeted for collaborative science

FAUNUS is an object oriented class library for molecular simulation, written in C++. It contains routines and utility programs for, Metropolis Monte Carlo sampling (NVT, NPT, NmuT ensembles), Macromolecules, Proton Titration, Widom Analysis etc.

Swarm framework for chemicals, to neurons, to group models and species models and etc. I will try to keep one version of the code independent of any platforms, but I will also be integrating the code with JADE, JBoss and my software.

Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.

CDL provides a generic C++ framework to write algorithms for the calculation of molecular descriptors. CDL provides efficient substructure search, fingerprints and pharmacophore algorithms, and many more for the calculation molecular descriptors.

4-Dimensional Cell Simulator (4DiCeS) is a framework on hybrid (stochastic and deterministic) modeling and simulation of (whole) cell environments in 4D. The framework may incorporate any reaction and diffusion algorithms applicable in a 4D grid layout.

Structlab is a machine learning C++ framework for structured domains, which provides a toolbox of learning methods and tools for preprocessing and visualization. It also provides a GUI to setup elaborate experiments in a visual and intuitive way.

This project was inspired existing cheminformatics APIs such as the CDK, Marvin, and Frowns. The goal of the project is to produce a full featured cheminfo api for the .Net framework. Early stage dev will focus on data structures and classes for file io.