class Ruspider::Compound

ChemSpider Compound Data container and parser

Attributes

csid[R]

Public Class Methods

new(csid, cs) click to toggle source
# File lib/ruspider/compound.rb, line 8
def initialize(csid, cs)
  @csid = csid
  @cs = cs
  @extended_compound_info = nil
end

Public Instance Methods

alogp() click to toggle source
# File lib/ruspider/compound.rb, line 58
def alogp
  extended_compound_info[:alogp]
end
average_mass() click to toggle source
# File lib/ruspider/compound.rb, line 42
def average_mass
  extended_compound_info[:average_mass]
end
common_name() click to toggle source
# File lib/ruspider/compound.rb, line 66
def common_name
  extended_compound_info[:common_name]
end
extended_compound_info() click to toggle source
# File lib/ruspider/compound.rb, line 18
def extended_compound_info
  if @extended_compound_info.nil?
    @extended_compound_info = @cs.get_extended_compound_info(@csid)
  end

  @extended_compound_info
end
image() click to toggle source
# File lib/ruspider/compound.rb, line 82
def image
  @cs.get_compound_thumbnail(@csid)
end
image_url() click to toggle source
# File lib/ruspider/compound.rb, line 14
def image_url
  'http://www.chemspider.com/ImagesHandler.ashx?id=%s' + @csid
end
inchi() click to toggle source
# File lib/ruspider/compound.rb, line 34
def inchi
  extended_compound_info[:inchi]
end
inchikey() click to toggle source
# File lib/ruspider/compound.rb, line 38
def inchikey
  extended_compound_info[:inchikey]
end
mol_2d() click to toggle source
# File lib/ruspider/compound.rb, line 70
def mol_2d
  @cs.get_record_mol(@csid, False)
end
mol_3d() click to toggle source
# File lib/ruspider/compound.rb, line 74
def mol_3d
  @cs.get_record_mol(@csid, True)
end
mol_raw() click to toggle source
# File lib/ruspider/compound.rb, line 78
def mol_raw
  @cs.get_original_mol(@csid)
end
molecular_formula() click to toggle source
# File lib/ruspider/compound.rb, line 26
def molecular_formula
  extended_compound_info[:molecular_formula]
end
molecular_weight() click to toggle source
# File lib/ruspider/compound.rb, line 46
def molecular_weight
  extended_compound_info[:molecular_weight]
end
monoisotopic_mass() click to toggle source
# File lib/ruspider/compound.rb, line 50
def monoisotopic_mass
  extended_compound_info[:monoisotopic_mass]
end
nominal_mass() click to toggle source
# File lib/ruspider/compound.rb, line 54
def nominal_mass
  extended_compound_info[:nominal_mass]
end
smiles() click to toggle source
# File lib/ruspider/compound.rb, line 30
def smiles
  extended_compound_info[:smiles]
end
spectra() click to toggle source
# File lib/ruspider/compound.rb, line 86
def spectra
  spectra_list = @cs.get_spectra_info_list(@csid)
  spectra_list.map { |s| Spectrum.new(s) }
  # [Spectrum.from_info_dict(self._cs, info)
  # for info in self._cs.get_spectra_info_list([self.csid])]
end
xlogp() click to toggle source
# File lib/ruspider/compound.rb, line 62
def xlogp
  extended_compound_info[:xlogp]
end