OEHierChain

class OEHierChain

This class represents a snapshot of one of the chains inside the molecule used to construct the OEHierView object which owns the OEHierChain object. It can be used to give a temporary hierarchical view to the underlying molecular data structure.

Constructors

OEHierChain(i: OEHierChainImpl) -> OEHierChain
OEHierChain() -> OEHierChain
OEHierChain(arg2: OEHierChain) -> OEHierChain

Default and copy constructors.

GetAtom

GetAtom(resName: str, resIdx: int, pdbAtomIdx: int) -> OEAtomBase

Returns an atom specified by the residue name, residue number and atom name.

GetChainID

GetChainID() -> str

Returns the single character representation of the chain ID for this chain of the molecule. This corresponds to the chain ID found in the PDB file.

GetFragments

GetFragments() -> OEHierFragmentIter
GetFragments() -> Iterable[OEHierFragment]

Returns an iterator over all of the fragments in the chain.

GetOEResidue

GetOEResidue() -> OEResidue

This returns an arbitrary OEResidue object associated with this chain.

GetResidue

GetResidue(resName: str, resIdx: int) -> OEHierResidue

Gives direct access to a residue using the typical information that a user might know about a residue of interest (e.g. - THR242). The chain specifier is not included because the chain is implied by the current object.