Formula search?

Is there a way to issue a chemical formula search via a webservice?  Alternatively, how would you recommend one does formula search into a jchem molecule table (e.g. in mysql).

Since the cd_formula and cd_sortable_formula fields are varchars, a simple SQL select statement needs to have the atoms ordered in the "correct" or same way jchem orders them if an "=" or "like" search is issued.

Any suggestions are welcome!

Hi Steven,

 

Yes, basically your observations are correct. Currently the recommended way is to use SQL with the cd_formula column. For this, you could also use SQL wildcard characters. (LIKE)

The formula there uses the standard Hill ordering of elements.

 

In the longer term we also plan some enhanced formula search, where for example sub-formula search, number ranges, etc. will be available. That method would use the cd_formula column as well.

 

Best regards,

Szabolcs