labimotion 1.4.0.rc10 → 1.4.0.rc12

checksums.yaml

@@ -1,7 +1,7 @@
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data/lib/labimotion/apis/converter_api.rb

@@ -35,6 +35,35 @@ module Labimotion
         end
       end
 
+      resource :structure do
+        helpers do
+          def convert_structure(molfile)
+            molecule_viewer = Matrice.molecule_viewer
+            if molecule_viewer.blank? || molecule_viewer[:chembox_api].blank?
+              { molfile: molfile }
+            else
+              options = { timeout: 10, body: { mol: molfile }.to_json, headers: { 'Content-Type' => 'application/json' } }
+              response = HTTParty.post("#{molecule_viewer[:chembox_api]}/core/rdkit/v1/structure", options)
+              if response.code == 200
+                { molfile: (response.parsed_response && response.parsed_response['molfile']) || molfile }
+              else
+                { molfile: molfile }
+              end
+            end
+          end
+        end
+        desc 'convert molfile to 3d'
+        params do
+          requires :mol, type: String, desc: 'Molecule molfile'
+        end
+        post do
+          convert_structure(params[:mol])
+        rescue StandardError => e
+          # return { msg: { level: 'error', message: e } }
+          { molfile: params[:mol], msg: { level: 'error', message: e } }
+        end
+      end
+
       resource :options do
         before do
           error!(401) unless current_user.profile&.data['converter_admin'] == true

data/lib/labimotion/version.rb

@@ -2,5 +2,5 @@
 
 ## Labimotion Version
 module Labimotion
-  VERSION = '1.4.0.rc10'
+  VERSION = '1.4.0.rc12'
 end

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: labimotion
 version: !ruby/object:Gem::Version
-  version: 1.4.0.rc10
+  version: 1.4.0.rc12
 platform: ruby
 authors:
 - Chia-Lin Lin
@@ -9,7 +9,7 @@ authors:
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2024-07-30 00:00:00.000000000 Z
+date: 2024-08-22 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: rails