Predicate Functors¶
There are many useful functors already defined in OEChem. These can be used by programmers with little or no understanding of the details of how functors work. A programmer can simply pass them to one of the many OEChem functions which take predicates as arguments with the expectation that they will behave as described in the API manual.
Atom Functors¶
| Access | Functor Name |
|---|---|
| ring atoms | OEAtomIsInRing |
| atom with specified atom index | OEHasAtomIdx |
| atom with specified atom name | OEHasAtomName |
| atoms with specified atom stereo | OEHasAtomStereoSpecified |
| aromatic atoms | OEIsAromaticAtom |
| chiral atoms | OEIsChiralAtom |
| atoms with specified map index | OEHasMapIdx |
| atoms representing R-Groups | OEIsRGroup |
Atomic Number Functors¶
| Access | Functor Name |
|---|---|
| atoms with specified atomic number | OEHasAtomicNum |
| carbon atoms | OEIsCarbon |
| halogen atoms | OEIsHalogen |
| heavy atoms | OEIsHeavy |
| explicit hydrogen atoms | OEIsHydrogen |
| nitrogen atoms | OEIsNitrogen |
| oxygen atoms | OEIsOxigen |
| sulfur atoms | OEIsSulfur |
| phosphorus atoms | OEIsPhosphorus |
| non-carbon atoms | OEIsPolar |
| polar hydrogen atoms | OEIsPolarHydrogen |
Bond Functors¶
| Access | Functor Name |
|---|---|
| bond with specified bond index | OEHasBondIdx |
| bonds with specified bond order | OEHasOrder |
| ring bonds | OEBondIsInRing |
| rotatable bonds | OEIsRotor |
| chiral bonds | OEIsChiralBond |
| bonds with specific bond stereo | OEHasBondStereoSpecified |
| aromatic bonds | OEIsAromaticBond |
Conformer Functors¶
| Access | Functor Name |
|---|---|
| conformer with specified index | OEHasConfIdx |
Residue Data Functors¶
| Access | Functor Name |
|---|---|
| atoms with specified chain id | OEHasChainID |
| atoms with specified residue number | OEHasResidueNumber |
| atoms with specified fragment number | OEHasFragmentNumber |
| alpha atoms or peptides | OEIsCAlpha |
