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-rw-r--r--lib/descriptor.rb8
1 files changed, 4 insertions, 4 deletions
diff --git a/lib/descriptor.rb b/lib/descriptor.rb
index 335f3dc..f0492a2 100644
--- a/lib/descriptor.rb
+++ b/lib/descriptor.rb
@@ -64,7 +64,7 @@ module OpenTox
@count = count
obconversion = OpenBabel::OBConversion.new
obmol = OpenBabel::OBMol.new
- obconversion.set_in_format('inchi')
+ obconversion.set_in_format('smi')
smarts_pattern = OpenBabel::OBSmartsPattern.new
smarts_features = [smarts_features] if smarts_features.is_a?(Feature)
@smarts = smarts_features.collect{|f| f.smarts}
@@ -77,7 +77,7 @@ module OpenTox
# which worked with opentox-client
# (but no smarts_match)
#p "'#{compound.inchi}'"
- obconversion.read_string(obmol,compound.inchi)
+ obconversion.read_string(obmol,compound.smiles)
@smarts.each_with_index do |smart,s|
smarts_pattern.init(smart)
if smarts_pattern.match(obmol)
@@ -123,10 +123,10 @@ module OpenTox
obdescriptors = descriptors.collect{|d| OpenBabel::OBDescriptor.find_type d}
obmol = OpenBabel::OBMol.new
obconversion = OpenBabel::OBConversion.new
- obconversion.set_in_format 'inchi'
+ obconversion.set_in_format 'smi'
last_feature_idx = @physchem_descriptors.size
@compounds.each_with_index do |compound,c|
- obconversion.read_string obmol, compound.inchi
+ obconversion.read_string obmol, compound.smiles
obdescriptors.each_with_index do |descriptor,d|
@data_entries[c][d+last_feature_idx] = fix_value(descriptor.predict(obmol))
end