22.2 Predefined OEChem Functors

Some of the common predefined functors in OEChem are listed below. Predicate functions can be trivial, such as OEIsHydrogen(), or quite complex, such as OEMatchAtom(String), which returns atoms which match the SMARTS string passed to the constructor. For a complete listing, please see the chapter on predicate functions or the API manual. Many predicates take intuitive construction arguments. For instance, HasAtomName has a string argument which is the atom's name (e.g. mol.GetAtoms(HasAtomName("CA"))).

Atoms

OEAtomIsInResidue(OEResidue)
OEAtomIsInRing()
OEHasAlphaBetaUnsat()
OEHasAtomicNum(int)
OEHasAtomIdx(int)
OEHasAtomName(String)
OEHasAtomStereoSpecified()
OEHasMapIdx(int)
OEHasResidueNumber(int)
OEHasChainID(char)
OEHasFragmentNumber(int)
OEIsAromaticAtom()
OEIsCAlpha()
OEIsCarbon()
OEIsChiralAtom()
OEIsHalide()
OEIsHalogen()
OEIsHeavy()
OEIsHydrogen()
OEIsNitrogen()
OEIsOxygen()
OEIsPhosphorus()
OEIsPolarHydrogen()
OEIsPolar()
OEIsRGroup()
OEIsSulfur()
OEMatchAtom()
OENthAtom(int n, int start)

Bonds

OEBondIsInRing()
OEHasBondIdx(int idx)
OEHasBondStereoSpecified()
OEHasOrder(int order)
OEIsAromaticBond.()
OEIsChiralBond()
OEIsRotor()

Conformers

OEHasConfIdx(int idx)

				OEChem - Java Theory Manual

				OEChem - Java Theory Manual