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Kalzium is an application which will show you some information about the periodic system of the elements. Therefore you could use it as an information database. It also includes an equation solver and 3D viewer for molecules.
The Chemistry Development Kit (CDK) is a library of Java classes for chemo-, bioinformatics, computational chemistry, and chemometrics. It provides important algorithms like substructure search, SMILES, Gasteiger charges, QSAR descriptor calculation, 3D structure generation, 2D layout and rendering, many IO formats, atom typing, and more.
The Bioclipse project is aimed at creating a Java-based, open source, visual platform for chemo- and bioinformatics based on the Eclipse Rich Client Platform (RCP). Bioclipse, as any RCP application, is based on a plugin architecture that inherits basic functionality and visual interfaces from ... [More]
The Internet has brought together a group of chemists/programmers/informaticians who are driven by wanting to do things better, but are frustrated with the Closed systems that chemists currently have to work with. They share a belief in the concepts of Open Source, Open Standards and Open Data ... [More]
JaCuda is a small project which provides several mathematical function useful for a chemist or somebody working with mass specs. These functions will be executed using a cuda compatible gpu or if none is available it will fall back to the c++ implementation. If this is also not possible we will ... [More]
CinfonyCinfony presents a common API to several cheminformatics toolkits. It uses the Python programming language, and builds on top of OpenBabel, RDKit and the CDK. DocumentationThe Cinfony paper Install on Windows or Linux A complete description of Cinfony API documentation. This ... [More]
ChemoJava is a project based on the Chemistry Development Kit (LGPL). It aggregates chemoinformatics functionality which itself is license GPL, but using the CDK APIs. It is not aimed at replacing the CDK, but complementing it with unique functionality, possibly from originally other projects, which is not available from the CDK itself.
中文介绍 The long-term goal of this project is to provide chemical molecule handling functions in SQL, for all common RDBMS platforms. Currently it is implemented in T-SQL and tested under MS SQL Server express 2008. Currently featuresThe paper Chemical Substructure Search in SQL (Adel ... [More]
The PharmaForge.NET Framework is an open source .NET (C#) framework for software developers within the pharmaceutical and life science industries. A large portion of the software products developed for the pharmaceutical industry are commercial. However, over the last few years there has been a ... [More]
QSAR DataBank (or QsarDB for short, or QDB for the shortest) is an emerging proposal for the electronic organization and archiving of QSAR/QSPR model information. The QsarDB specification is available at http://www.qsardb.org