Changes between Version 5 and Version 6 of WikiStart


Ignore:
Timestamp:
11/14/13 20:48:01 (9 years ago)
Author:
thomas
Comment:

--

Legend:

Unmodified
Added
Removed
Modified
  • WikiStart

    v5 v6  
    11= Welcome to ChemoTyper = 
     2The !ChemoTyper application is a tool that allows for searching and highlighting chemical chemotypes (chemical substructures or subgraphs) in datasets of molecules. Typical applications are as following. 
    23 
    3 The ChemoTyper application is a tool that allows for searching and highlighting chemical chemotypes (chemical substructures or subgraphs) in datasets of molecules. Typical applications are as following. 
     4 * Searching for structural alerts for toxicity in chemical structure files 
     5 * Filtering of chemical structures according to chemotypes 
     6 * Visualization and inspection of chemotypes 
     7 * Grouping of chemicals according to chemotypes, and 
     8 * Fingerprinting of chemical structure sets against chemotypes 
    49 
    5 * Searching for structural alerts for toxicity in chemical structure files 
    6 * Filtering of chemical structures according to chemotypes 
    7 * Visualization and inspection of chemotypes 
    8 * Grouping of chemicals according to chemotypes, and 
    9 * Fingerprinting of chemical structure sets against chemotypes 
    10  
    11 ChemoTyper includes ToxPrint. ToxPrint is a public set of chemotypes developed by Altamira LLC for FDA CFSAN’s CERES project. The ToxPrint contains three basic subsets: generic structural fragments, Ashby-Tennant genotoxic carcinogen rules (1989), cancer TTC categories (Kroes et. al. 2004). 
     10!ChemoTyper includes !ToxPrint. !ToxPrint is a public set of chemotypes developed by Altamira LLC for FDA CFSAN’s CERES project. The ToxPrint contains three basic subsets: generic structural fragments, Ashby-Tennant genotoxic carcinogen rules (1989), cancer TTC categories (Kroes et. al. 2004). 
    1211 
    1312ChemoTyper can be downloaded free-of-charge for public use. 
     
    1615 
    1716== CSRML Reference Library Implementation == 
     17The Chemical Subgraphs & Reactions Mark-up Language – CSRML – is a chemical XML language seen as a universal media describing the chemical (sub)structures and its query attributes, as well as the reactions and the transformations' rules. CSRML provides an open-source LGPL-licensed reference library that provides the generic I/O functionality for the CSRML documents. The reference library implementation includes modules 
    1818 
    19 The Chemical Subgraphs & Reactions Mark-up Language – CSRML – is a chemical XML language seen as a universal media describing the chemical (sub)structures and its query attributes, as well as the reactions and the transformations' rules. 
    20 CSRML provides an open-source LGPL-licensed reference library that provides the generic I/O functionality for the CSRML documents. The reference library implementation includes modules 
    21 * to read and parse CSRML documents resulting in the programmatic objects representing the CSRML elements, 
    22 * to write CSRML objects, e.g., into a file, and 
    23 * to validate CSRML content at the basic level, e.g., for checking syntax and semantic features against the language definition expressed by an XML Schema document. 
     19 * to read and parse CSRML documents resulting in the programmatic objects representing the CSRML elements, 
     20 * to write CSRML objects, e.g., into a file, and 
     21 * to validate CSRML content at the basic level, e.g., for checking syntax and semantic features against the language definition expressed by an XML Schema document. 
    2422 
    2523The CSRML standard is targeted 
    26 * to provide an universal platform of specifying the advanced substructure queries, 
    27 * to aid the developers to create GUI-based editors to input substructure queries in CSRML format, 
    28 * to support the community and allow the easy exchangeability of the substructure queries between different programs and databases, and 
    29 * to encourage the developers to create and distribute the CSRML extensions and software. 
     24 
     25 * to provide an universal platform of specifying the advanced substructure queries, 
     26 * to aid the developers to create GUI-based editors to input substructure queries in CSRML format, 
     27 * to support the community and allow the easy exchangeability of the substructure queries between different programs and databases, and 
     28 * to encourage the developers to create and distribute the CSRML extensions and software. 
    3029 
    3130The CSRML reference library implementation can be downloaded free-of-charge for public use. 
     
    3534== Acknowledgement == 
    3635The ChemoTyper application was developed under a contract from the U.S. FDA, Center for Food Safety and Applied Nutrition (CFSAN), Office of Food Additive Safety.The XML-based substructure (or chemotype) definition language CSRML was co-developed in collaboration with Altamira LLC. 
    37  

© 2013 Altamira LLC and Molecular Networks GmbH, site powered by Trac and Agilo