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-rw-r--r--application.rb6
1 files changed, 4 insertions, 2 deletions
diff --git a/application.rb b/application.rb
index 229f3a1..1763e3a 100644
--- a/application.rb
+++ b/application.rb
@@ -202,14 +202,16 @@ get '/predict/?:csv?' do
model = array[0]
prediction = array[1]
compound = key.smiles
+ mw = key.molecular_weight
+ weight = Compound.from_smiles(compound).mmol_to_mg(prediction[:value], mw)
endpoint = "#{model.endpoint.gsub('_', ' ')} (#{model.species})"
if prediction[:confidence] == "measured"
type = ""
- pred = prediction[:value].numeric? ? "#{prediction[:value].round(3)} (#{model.unit})" : prediction[:value]
+ pred = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} (#{model.unit}) | #{'%.2e' % weight} (mg/kg_bw/day)" : prediction[:value]
confidence = "measured activity"
elsif prediction[:neighbors].size > 0
type = model.model.class.to_s.match("Classification") ? "Classification" : "Regression"
- pred = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} #{model.unit}" : prediction[:value]
+ pred = prediction[:value].numeric? ? "#{'%.2e' % prediction[:value]} #{model.unit} | #{'%.2e' % weight} (mg/kg_bw/day)" : prediction[:value]
confidence = prediction[:confidence]
else
type = ""