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Provide the chemical world with a frontend for entering and managing chemical data. This frontend will be made with the Eclipse Rich Client Platform. Additionally a Server component will be developed for storing and retrieving the data.

OpenChrom offers an open source alternative to the ChemStation from Agilent Technologies to analyze mass spectrometric chromatographic data. Its focus is to handle data files from different LC/MS, GC/MS systems and vendors such as (*.D) chromatograms from Agilent, Finnigan ITS40 (*.ms) and ITDS ... [More] (*.dat), NetCDF (*.cdf), MzXML (*.mzxml), CSV (*.csv) and other formats. Preprocessing steps are supported by applying filter, for instance to remove certain ions (m/z) such as nitrogen (28) or water (18). Classifier allow to characterize chromatograms. Extensions are appreciated and can be easily integrated since OpenChrom is open source and uses a modular and flexible approach, which allows other developers to implement their own methods, algorithms, classifier, filter, detectors or integrators. [Less]

Description Estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation prediction -Eye irritation prediction -Benigni / Bossa rulebase for ... [More] mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Structure Alerts for identification of Michael Acceptors -Structure Alerts for skin sensitisation -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) Pplugin framework to incorporate different approaches. [Less]