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authormguetlein <martin.guetlein@gmail.com>2014-10-30 14:04:21 +0100
committermguetlein <martin.guetlein@gmail.com>2014-10-30 14:04:21 +0100
commit9094fe09345263331e67dc35cdde819700e315e9 (patch)
treefa035239cf1042755cbb2a0c6f5f137239541d76 /lib/algorithm.rb
parentfb1c27c53fb6c67b630e6154b26d472db32adc54 (diff)
add method to fetch descriptor values
Diffstat (limited to 'lib/algorithm.rb')
-rw-r--r--lib/algorithm.rb5
1 files changed, 5 insertions, 0 deletions
diff --git a/lib/algorithm.rb b/lib/algorithm.rb
index 582a1d1..bd4e54a 100644
--- a/lib/algorithm.rb
+++ b/lib/algorithm.rb
@@ -47,6 +47,11 @@ module OpenTox
Hash[ RestClientWrapper.get(File.join(service_uri, "descriptor", "physchem", "list")).to_s.split("\n").collect{|l| l.split("\t")} ]
end
+ # returns array of "descriptor-values", as CDK descriptors calculate serveral values, e.g., ALOGP produces ALOGP.ALogP, ALOGP.ALogp2, ALOGP.AMR
+ def self.physchem_descriptor_values
+ RestClientWrapper.get(File.join(service_uri, "descriptor", "physchem", "list_values")).to_s.split("\n")
+ end
+
end
class Fminer