Module: Ruspider::MassSpecAPI

Includes:
XmlUtils
Included in:
ChemSpider
Defined in:
lib/ruspider/mass_spec_api.rb

Overview

MassSpec API: www.chemspider.com/MassSpecAPI.asmx

Constant Summary collapse

API = 
'MassSpecAPI.asmx'
FIELDS = 
{
  CSID: 'csid',
  MF: 'molecular_formula',
  SMILES: 'smiles',
  InChI: 'inchi',
  InChIKey: 'inchikey',
  AverageMass: 'average_mass',
  MolecularWeight: 'molecular_weight',
  MonoisotopicMass: 'monoisotopic_mass',
  NominalMass: 'nominal_mass',
  ALogP: 'alogp',
  XLogP: 'xlogp'
}.freeze

Instance Method Summary collapse

Methods included from XmlUtils

#array_from_xml, #get_first_node, #get_nodes, #hash_from_string, #hash_from_xml

Instance Method Details

#databases ⇒ Object 



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# File 'lib/ruspider/mass_spec_api.rb', line 31

def databases
  response = @rest.post(API, 'GetDatabases')
  array_from_xml(response, 'ArrayOfString', 'string')
end

#get_extended_compound_info(csid) ⇒ Object 



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# File 'lib/ruspider/mass_spec_api.rb', line 36

def get_extended_compound_info(csid)
  response = @rest.post(API, 'GetExtendedCompoundInfo', csid: csid)
  hash_from_string(response, 'ExtendedCompoundInfo', FIELDS)
end

#get_extended_compound_info_list(csids) ⇒ Object 



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# File 'lib/ruspider/mass_spec_api.rb', line 41

def get_extended_compound_info_list(csids)
  response = @rest.post(API, 'GetExtendedCompoundInfoArray', csids: csids)
  nodes = get_nodes(response)
  nodes.map { |node| hash_from_xml(node, FIELDS) }
end

#initialize(rest) ⇒ Object 



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# File 'lib/ruspider/mass_spec_api.rb', line 27

def initialize(rest)
  @rest = rest
end