KNIME-CDK: Workflow-driven cheminformatics
نویسندگان
چکیده
منابع مشابه
New developments on the cheminformatics open workflow environment CDK-Taverna
BACKGROUND The computational processing and analysis of small molecules is at heart of cheminformatics and structural bioinformatics and their application in e.g. metabolomics or drug discovery. Pipelining or workflow tools allow for the Lego™-like, graphical assembly of I/O modules and algorithms into a complex workflow which can be easily deployed, modified and tested without the hassle of im...
متن کاملScientific workflow systems: Pipeline Pilot and KNIME
There are many examples of scientific workflow systems [1, 2]; in this short article I will concentrate only on cheminformatics applications and the workflow tools most commonly used in cheminformatics, namely Pipeline Pilot [3] and KNIME [4]. Workflow solutions have been used for years in bioinformatics and other sciences, and some also have applications in so-called ‘‘business intelligence’’ ...
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BACKGROUND Analyzing files containing chemical information is at the core of cheminformatics. Each analysis may require a unique workflow. This paper describes the chemalot and chemalot_knime open source packages. Chemalot is a set of command line programs with a wide range of functionalities for cheminformatics. The chemalot_knime package allows command line programs that read and write SD fil...
متن کاملApplications of the InChI in cheminformatics with the CDK and Bioclipse
BACKGROUND The InChI algorithms are written in C++ and not available as Java library. Integration into software written in Java therefore requires a bridge between C and Java libraries, provided by the Java Native Interface (JNI) technology. RESULTS We here describe how the InChI library is used in the Bioclipse workbench and the Chemistry Development Kit (CDK) cheminformatics library. To mak...
متن کاملProduct-driven Workflow Design
In manufacturing the interaction between the design of a product and the process to manufacture this product is studied in detail. Consider for example Material Requirements Planning (MRP), which is mainly driven by the Bill-Of-Material (BOM). For information-intensive products such as insurance, loans, permits, and many other services, the relationship with the supporting workflow process is o...
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ژورنال
عنوان ژورنال: BMC Bioinformatics
سال: 2013
ISSN: 1471-2105
DOI: 10.1186/1471-2105-14-257