blob: 0d5ac11e794f4ad1b8b8fa4894edb73f44af59f4 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
|
require_relative '../../lazar/lib/lazar'
include OpenTox
old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","LOAEL_mg_corrected_smiles_mmol.csv")
new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv")
[old,new].each do |dataset|
rmse = 0
nr = 0
dataset.compound_ids.each do |cid|
c = Compound.find cid
values = dataset.values(c,dataset.features.first)
if values.size > 1
median = -Math.log(values.mean)
values.each do |v|
rmse += (-Math.log(v) - median)**2
nr += 1
end
end
end
p nr
rmse = Math.sqrt(rmse/nr)
p "#{dataset.name}: #{rmse}"
end
rmse = 0
nr = 0
(old.compound_ids & new.compound_ids).each do |cid|
c = Compound.find cid
values = old.values(c,old.features.first) + new.values(c,new.features.first)
p values.size
if values.size > 1
median = -Math.log(values.mean)
values.each do |v|
rmse += (-Math.log(v) - median)**2
nr += 1
end
end
end
p nr
rmse = Math.sqrt(rmse/nr)
p "combined: #{rmse}"
#combined_rmse = Math.sqrt(combined_rmse/combined_nr)
#p "combined: #{combined_rmse}"
|
