Search Results for "software open-source"

The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io

nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well). Those datasets are peer reviewed by a board of reviewers. The project is supported by a scientific advisory board. nmrshiftdb2 is part of the NFDI4Chem initiative (https://nfdi4chem.de/) and will provide a component for a curated repository there. ...

Steam tables for industrial use according to the international standard for the properties of water and steam, the IAPWS-IF97 formulation and the international standards for transport and other properties. Hummeling Engineering BV develops engineering software in the fields of thermodynamics, mechanics, hydrodynamics, and digital signal processing.

Scaffold Hunter is a JAVA-based software tool for the analysis of structure-related biochemical data. It enables generation of and navigation in a scaffold tree hierarchy annotated with various data.

PUPIL (Program for User Package Interface and Linking), is a software environment that allows developers to link quickly and efficiently together multiple pieces of software in a fully automated multi-scale simulation. More specifically, it supports QM/MM MD simulations where the user might choose among any of the different MD engines and QM engines, which are connected to PUPIL as external programs through a tiny specific interface. One of the main advantages here is that the user can use...

An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).

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.

The Gecko Hamaker open-source software project is a full implementation of the fully retarded Lifshitz formulations for isotropic and anisotropic plane-plane and cylinder-cylinder interactions with intervening interlayer materials, planar systems of up to 99 layers, and graded interfaces for the modeling of grain boundaries or other continuously changing systems, accompanied by a database of material optical properties spectra.

Besides all their conformational degrees of freedom, drug-like molecules and natural products often also undergo tautomeric interconversions. Compared to the huge efforts made in experimental investigation of tautomerism, open and free algorithmic solutions for prototropic tautomer generation are surprisingly rare. The few freely available software packages limit their output to a subset of the possible configurational space by sometimes unwanted prior assumptions and complete neglection of ring-chain tautomerism. MolTPC provides an adjustable and fully automatic approach for this problem. ...

...IQuant can run from a graphical user interface (GUI) as well as a command-line interface and work with both Windows and Linux system. This website contains the IQuant software, an example data labeled by iTRAQ-8plex for testing and a user's manual. If you have any question about IQuant, please contact me: wenbo@genomics.cn. The source code of IQuant can be found here "https://sourceforge.net/p/iquant/code/".

BinBase is a software for the automatic analysis of Massspec data from LECO GC-Tofs. All code and documentation has been moved to the google code site of this project: https://code.google.com/p/binbase/ And support is provided by the company coding and more, which can be reached under: contact@codingandmore.org

ScreeningAssistant 2 is a modular software dedicated to perform various simple and advanced chemoinformatics analysis around chemical libraries.

jPeriodic is a simple table of elements coded in Java providing the user with the most common informations about each known chemical element. By clicking an element a popup will apear containing the selected elements attributes. Additionaly jPeriodic offers a small temperature converter which is able to convert between Celcius and Kelvin. Because jPeriodic is coded in Java the software is platform-independent, meaning you can run jPeriodic on Windows, Mac OS, Linux and many other...

Gavrog stands for "Generation, Analysis and Visualization of Reticular Ornaments using Gavrog". It is a Java library together with a suite of interactive applications for the study of periodic net-like structures in space and their applications.

iso2l (ˈaisəutuːl, spoken isotool) is a software to calculate the isotopic distribution of a chemical formula or a amino acid chain. The development has been MOVED TO https://github.com/binfalse/iso2l

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.

Enjekt! is a unique Java/C based fuel injection system for aircooled Volkswagens. Enjekt! uses software models to control fuel injection instead of relying static look up tables.

Software for modeling pH and buffer capacity in static and dynamic systems.

The Molwind project aims at developing Open Source software to visualize relationships among molecular entities such as chemical structures on the basis of NASA WorldWind. Different levels of complexity get visible by zooming in areas of interest.

JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.

ScreeningAssistant is a software based on JOELib and dedicated to the management of chemical databases. It allows the user to select a set of compounds for screening tests (High Throughput Screening or Virtual Screening).

This project has moved. Please follow the WWW link below.

The ChemSense Studio software supports the creation and sharing of text, images, graphs, drawings, and storyboard animations of chemical processes. The ChemSense Animator can be run as a separate, stand-alone application. See http://chemsense.sri.com

Chemical Evaluation Framework (CEF) is a molecular structure based software to assist in hazard assessment. Download requires Java 6 update 1. Source code is contained in jar files. Download contains GSH reactivity plugin.

ReactionLab is a software package aimed for a unified computer environment to kinetic modeling of chemical reaction systems. The present implementation is founded on Matlab and Java-Swing GUI, with an interface to legacy C (and Fortran) codes.