diff options
| author | Christoph Helma <helma@in-silico.ch> | 2016-05-05 16:14:02 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2016-05-05 16:14:02 +0200 |
| commit | ab7b37541b4f8a762be737009631d3eefd898b4a (patch) | |
| tree | e3c1d1fcc39ce58d151b498e810c5631931486a1 /lib/nanoparticle.rb | |
| parent | 05386e748270c337c66f6f379317ea4b25905236 (diff) | |
ambit mirror, import from mirrored json, proteomics import
Diffstat (limited to 'lib/nanoparticle.rb')
| -rw-r--r-- | lib/nanoparticle.rb | 21 |
1 files changed, 8 insertions, 13 deletions
diff --git a/lib/nanoparticle.rb b/lib/nanoparticle.rb index dda4a9f..c9fbb77 100644 --- a/lib/nanoparticle.rb +++ b/lib/nanoparticle.rb @@ -6,6 +6,7 @@ module OpenTox field :core, type: String field :coating, type: Array, default: [] field :bundles, type: Array, default: [] + field :proteomics, type: Hash, default: {} def nanoparticle_neighbors params Dataset.find(params[:training_dataset_id]).nanoparticles.collect{|np| np["tanimoto"] = 1; np} @@ -14,21 +15,18 @@ module OpenTox def add_feature feature, value case feature.category when "P-CHEM" - physchem_descriptors[feature.id.to_s] ||= [] - physchem_descriptors[feature.id.to_s] << value - physchem_descriptors[feature.id.to_s].uniq! + physchem[feature.id.to_s] ||= [] + physchem[feature.id.to_s] << value + physchem[feature.id.to_s].uniq! + when "Proteomics" + proteomics[feature.id.to_s] ||= [] + proteomics[feature.id.to_s] << value + proteomics[feature.id.to_s].uniq! when "TOX" toxicities[feature.id.to_s] ||= [] # TODO generic way of parsing TOX values if feature.name == "7.99 Toxicity (other) ICP-AES" and feature.unit == "mL/ug(Mg)" toxicities[feature.id.to_s] << -Math.log10(value) - #if value.numeric? - #begin - #rescue - #p feature - #p value - #exit - #end else toxicities[feature.id.to_s] << value end @@ -36,7 +34,6 @@ module OpenTox else warn "Unknown feature type '#{feature.category}'. Value '#{value}' not inserted." end - save end def parse_ambit_value feature, v @@ -79,5 +76,3 @@ module OpenTox end end - - |