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Which formula should be used in JChem?
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Szabolcs
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Link to postPosted: Thu Oct 27, 2011 11:33 amPost subject: Which formula should be used in JChem? Reply with quote

Dear all,

We are considering to change the type of formula used in JChem in the CD_FORMULA field and in JChem Cartridge's jc_formula function.

Any opinion is welcome about this change.

 

Currently, the CD_FORMULA field contains the standard formula of the record. (Non-isotopic formula, with all components merged.) A plan is to replace this with the dot-disconnected isotopic formula, as it contains more information about the compounds. Our formula search introduced in JChem 5.5 also supports all of its features. The maximum size of the CD_FORMULA and CD_SORTABLE_FORMULA fields will increase, but we do not expect large actual storage space increase from the change.

 

See below the description of all formula types available:

http://www.chemaxon.com/marvin/help/calculations/elemanal.html

  • Formula: chemical formula of the molecule according to the Hill system 3: the number of carbon atoms is indicated first, the number of hydrogen atoms next (including deuterium and tritium when using D and T symbols), and then the number of all other chemical elements subsequently, in alphabetical order. When the formula contains no carbon, all the elements, including hydrogen, are listed alphabetically.
  • Isotope formula: chemical formula of the molecule listing isotopes separately according to the Hill system.
  • Dot-disconnected formula: chemical formula of the molecule(s) separating fragment formulas by dots (e.g. salts, counterions, solvent molecules etc. are present).
  • Dot-disconnected isotope formula: chemical formula of the molecule separating fragment formulas by dots and listing isotopes separately.

    The attached image below shows an example.

     

    Thanks,

    Szabolcs




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