ChemAxon a3d59b832c
27-10-2011 10:33:11
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
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.
chemical formula of the molecule(s) separating fragment formulas by
dots (e.g. salts, counterions, solvent molecules etc. are present).
The attached image below shows an example.
Thanks,
Szabolcs