parsestar-1.5: NMR-STAR file format parser.

Safe HaskellNone
LanguageHaskell2010

Data.STAR.ChemShifts

Synopsis

Documentation

data ChemShift Source

Record representing single chemical shift.

Constructors

ChemShift 

Fields

cs_id :: !Int
 
seq_id :: !Int
 
entity_id :: !Int
 
comp_id :: !String
 
atom_id :: !String
 
atom_type :: !String
 
isotope :: !Int
 
chemshift :: !Float
 
sigma :: !Float
 
entry_id :: !String
 

Instances

extractChemShifts :: STAR -> [ChemShift] Source

Extracts chemical shift list from a STAR file contents.

parse :: [Char] -> IO (Either [Char] [ChemShift]) Source

Parse NMR-STAR file and and return either error message, or list of chemical shifts.

extractSequenceFromChemShifts Source

Arguments

:: [ChemShift]

list of chemical shift records

-> [(Int, [Char])]

list of chain numbers with their FASTA sequences

Extracts FASTA sequence from a list of chemical shift records.

showSequenceWithChain Source

Arguments

:: [Char]

name of sequence source

-> (Int, [Char])

chain number and FASTA sequence

-> [Char]

result string

Shows FASTA record for a given filename, and chain identifier.