Changes between Version 37 and Version 38 of WikiStart

10/27/20 14:51:47 (2 years ago)



  • WikiStart

    v37 v38  
    3434Please [[/login]] if you have already an account or [[/register]]. 
     37== The Chemotype Editor == 
     38The Chemotype Editor is a graphical user interface (GUI) application for creating and editing chemotypes. Substructures and patterns can be drawn using a molecular editor or imported from an external file. Atoms, bonds, molecular annotations, and properties can be added through the GUI. Edited chemotypes can be saved in the XML-based Chemical Subggraphs and Reactions Mark-up Language (CSRML) and used as alerts or fingerprints. 
     40=== Download the Chemotype Editor === 
     41A prototype of the editor is available for download for registered users.  
     43Please [[/login]] if you already have an account or [[/register]]. 
     45Please note: this implementation of the editor is preliminary.  It does not currently support reactions, physiochemical properties of atoms, bonds, and molecules, additional substructures exceptions, and inclusions.  Although the CSRML format can handle multiple chemotypes, the editor is limited to a single chemotype at a time. The editor can import SMARTS using copy & paste.  However, SMARTS recursive fragments and reactions are not supported.  
    3647== The CSRML Reference Implementation == 
    3748The 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. The CSRML standard is targeted to: 

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