SDL Component Suite - CStruct

A central problem of any chemist who deals with chemical structures in conjunction with his own proprietary programs is the management of these structures. Usually the structures are stored in form of connection tables which describe the atoms and the bonds of the structure. The connection table is then the basis for calculations around chemical structures, for displaying them, or for storing the structures in a data base.

The unit CSTRUCT supplies the user with the most important routines for handling chemical structures. CSTRUCT implements a connection table and provides many methods to manipulate the chemical structures:


  • adding and deleting atoms
  • calculation of the molecular formula (see CFORM)
  • comparison of chemical structures
  • recognition of rings
  • fragmentation of structures
  • import and export to MDL MOL and SD format
  • substructure search
Please note that CSTRUCT cannot display chemical structures (for displaying structures, see CHEMGRPH). More details can be found in the online help pages.

The unit CSTRUCT is part of the SDL Component Suite.
 


What's new:

  • Release 10.5   [Oct-10, 2016]
     
    • no changes

  • Release 10.4   [Jun-02, 2015]
     
    • no changes

  • Release 10.3   [Oct-06, 2014]
     
    • none

  • Release 10.2   [May-30, 2013]
     
    • no changes

  • Release 10.1   [Oct-29, 2012]
     
    • no changes

  • Release 10.0   [Oct-4, 2011]
     
    • no changes

  • Release 9.7   [May-31, 2010]
     
    • no changes

  • Release 9.51   [Dec-01, 2008]
     
    • no changes

  • Release 9.5   [Oct-31, 2008]
     
    • no changes

  • Release 9.0   [May-28, 2007]
     
    • no changes

  • Release 8.5   [Feb-18, 2006]
     
    • no changes

  • Release 8.2   [Nov-03, 2004]
     
  • Release 8.1   [Aug-29, 2004]
     
    • available for Delphi™ 8 for .NET
    • TCTab is now a component (inherited from TComponent)

  • Release 8.0   [Apr-15, 2004]
     
    • no changes

  • Release 7.2   [Mar-23, 2003]
     
  • Release 7.0   [Sep-15, 2002]
     
    • available for Delphi™ 7.0
    • the unit is now CLX compatible

  • Release 6.5   [May-28, 2002]
     
    • available for C++Builder™ 6.0

  • Release 6.0  [Aug-06, 2001]
     
    • available for Delphi™ 6.0
    • WriteToMDLCTabStream, WriteToMDLMolStream, ReadFromMDLCTabStream and ReadFromMDLMolStream implemented
    • Changed event is now issued in several additional methods
    • bug fix in SearchSubStruc which caused wrong results with condensed rings of integer multiples of ring members
    • bug fix in SearchSubStruc: MatchedAtoms are now set correctly after search
       
  • Release 5.5  [May-01, 2000]
     
    • available for C++Builder™ 5.0
       
  • Release 5.0   [Oct-02, 1999]
     
    • first release to the public