5.1.3 Elemental filters

There are two separate filters for processing elements. This process is carried out in two stages to allow the filter to treat atoms in the counter-ion portion of a molecule separately from the atoms in the primary portion of the molecular record.

The format of the two fields is a keyword followed by a comma delimited list of atomic symbols.

ALLOWED_ELEMENTS H,C,N,O,F,S,Cl,Br

ELIMINATE_METALS Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Y,Zr,Nb,Mo,Tc,Ru,Rh,Pd,Ag,Cd

First, any compounds with the atoms indicated in ELIMINATE_METALS fail to pass the filter. Next, the OEChem function OETheFunctionFormerlyKnownAsStripSalts is called. Finally, compounds with atoms other than those specified by ALLOWED_ELEMENTS are eliminated. For instance, this allows organic molecules that are complexed with silver to be eliminated based on their metal chelate even though they themselves are acceptable while at the same time eliminating a sulphate counter-ion from another molecule before it leads to elimination of the acceptable cationic molecule.

				FILTER Database preparation Property calculation

				FILTER Database preparation Property calculation