Sha256: 947a1289eda7334e1ff9d819e7a0ba321fd8161aef890dba4a5f4075bbef9694
Contents?: true
Size: 740 Bytes
Versions: 6
Compression:
Stored size: 740 Bytes
Contents
#!/usr/bin/env ruby
require_relative '../lib/lazar'
include OpenTox
newfile = ARGV[0].sub(/.csv/,"_log10.csv")
p newfile
CSV.open(newfile, "wb") do |csv|
i = 1
CSV.read(ARGV[0]).each do |line|
type,mmol = line
if i == 1
@type = type
csv << ["SMILES", "-log10(#{mmol})"]
else
if mmol.numeric?
if @type =~ /smiles/i
c = Compound.from_smiles type
elsif @type =~ /inchi/i
c = Compound.from_inchi type
type = c.smiles
else
p "Unknown type '#{type}' at line 1."
end
mmol = -Math.log10(mmol.to_f)
csv << [type, mmol]
else
p "Line #{i}: '#{mmol}' is not a numeric value."
end
end
i += 1
end
end
Version data entries
6 entries across 6 versions & 1 rubygems