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author | mguetlein <martin.guetlein@gmail.com> | 2014-10-30 14:04:21 +0100 |
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committer | mguetlein <martin.guetlein@gmail.com> | 2014-10-30 14:04:21 +0100 |
commit | 9094fe09345263331e67dc35cdde819700e315e9 (patch) | |
tree | fa035239cf1042755cbb2a0c6f5f137239541d76 | |
parent | fb1c27c53fb6c67b630e6154b26d472db32adc54 (diff) |
add method to fetch descriptor values
-rw-r--r-- | lib/algorithm.rb | 5 |
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 |