class Ruspider::Compound
ChemSpider
Compound
Data container and parser
Attributes
csid[R]
Public Class Methods
new(csid, cs)
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# File lib/ruspider/compound.rb, line 8 def initialize(csid, cs) @csid = csid @cs = cs @extended_compound_info = nil end
Public Instance Methods
alogp()
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# File lib/ruspider/compound.rb, line 58 def alogp extended_compound_info[:alogp] end
average_mass()
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# File lib/ruspider/compound.rb, line 42 def average_mass extended_compound_info[:average_mass] end
common_name()
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# File lib/ruspider/compound.rb, line 66 def common_name extended_compound_info[:common_name] end
extended_compound_info()
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# 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()
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# File lib/ruspider/compound.rb, line 82 def image @cs.get_compound_thumbnail(@csid) end
image_url()
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# File lib/ruspider/compound.rb, line 14 def image_url 'http://www.chemspider.com/ImagesHandler.ashx?id=%s' + @csid end
inchi()
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# File lib/ruspider/compound.rb, line 34 def inchi extended_compound_info[:inchi] end
inchikey()
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# File lib/ruspider/compound.rb, line 38 def inchikey extended_compound_info[:inchikey] end
mol_2d()
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# File lib/ruspider/compound.rb, line 70 def mol_2d @cs.get_record_mol(@csid, False) end
mol_3d()
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# File lib/ruspider/compound.rb, line 74 def mol_3d @cs.get_record_mol(@csid, True) end
mol_raw()
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# File lib/ruspider/compound.rb, line 78 def mol_raw @cs.get_original_mol(@csid) end
molecular_formula()
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# File lib/ruspider/compound.rb, line 26 def molecular_formula extended_compound_info[:molecular_formula] end
molecular_weight()
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# File lib/ruspider/compound.rb, line 46 def molecular_weight extended_compound_info[:molecular_weight] end
monoisotopic_mass()
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# File lib/ruspider/compound.rb, line 50 def monoisotopic_mass extended_compound_info[:monoisotopic_mass] end
nominal_mass()
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# File lib/ruspider/compound.rb, line 54 def nominal_mass extended_compound_info[:nominal_mass] end
smiles()
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# File lib/ruspider/compound.rb, line 30 def smiles extended_compound_info[:smiles] end
spectra()
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# 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()
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# File lib/ruspider/compound.rb, line 62 def xlogp extended_compound_info[:xlogp] end