From 7785dbee07a7326a7ea398ce5f6d643180e04e1a Mon Sep 17 00:00:00 2001
From: nh9378 <basha.adam@kit.edu>
Date: Fri, 1 Sep 2023 16:55:40 +0000
Subject: [PATCH] improve extract solvent and other functions for sdf export

---
 app/packs/src/fetchers/SamplesFetcher.js | 12 ++++++------
 lib/export/export_sdf.rb                 | 10 +++++++---
 lib/export/export_table.rb               |  3 ++-
 lib/import/import_samples.rb             | 21 +++++++++++++++------
 4 files changed, 30 insertions(+), 16 deletions(-)

diff --git a/app/packs/src/fetchers/SamplesFetcher.js b/app/packs/src/fetchers/SamplesFetcher.js
index d225b76bcc..ff45999681 100644
--- a/app/packs/src/fetchers/SamplesFetcher.js
+++ b/app/packs/src/fetchers/SamplesFetcher.js
@@ -169,11 +169,11 @@ export default class SamplesFetcher {
   }
 
   static importSamplesFromFileConfirm(params) {
-    let promise = fetch('/api/v1/samples/confirm_import/', {
+    const promise = fetch('/api/v1/samples/confirm_import/', {
       credentials: 'same-origin',
       method: 'post',
       headers: {
-        'Accept': 'application/json',
+        Accept: 'application/json',
         'Content-Type': 'application/json'
       },
       body: JSON.stringify({
@@ -182,16 +182,16 @@ export default class SamplesFetcher {
         mapped_keys: params.mapped_keys,
       })
     }).then((response) => {
-      return response.json();
+      response.json();
     }).then((json) => {
       if (Array.isArray(json.error_messages)) {
-        for (let i = 0; i < json.error_messages.length; i++) {
+        json.error_messages.forEach((message) => {
           NotificationActions.add({
-            message: json.error_messages[i],
+            message,
             level: 'error',
             autoDismiss: 10
           });
-        }
+        });
       } else {
         NotificationActions.add({
           message: json.error_messages || json.message,
diff --git a/lib/export/export_sdf.rb b/lib/export/export_sdf.rb
index 519ce03e67..dd759c8307 100644
--- a/lib/export/export_sdf.rb
+++ b/lib/export/export_sdf.rb
@@ -72,14 +72,18 @@ def filter_with_permission_and_detail_level(sample)
       data.concat("\$\$\$\$\n")
     end
 
+    def extract_reference_values(raw_value)
+      regex = /[\[\]()]/
+      string = raw_value.gsub(regex, '')
+      string.split(',').join(' - ')
+    end
+
     def format_field(column, raw_value)
       field = column.gsub(/\s+/, '_').upcase
       reference_values = ['melting pt', 'boiling pt']
       sample_column =
         if reference_values.include?(column)
-          regex = /[\[\]()]/
-          string = raw_value.gsub(regex, '')
-          string.split(',').join(' - ')
+          extract_reference_values(raw_value)
         elsif column == 'solvent'
           extract_label_from_solvent_column(raw_value) || ''
         else
diff --git a/lib/export/export_table.rb b/lib/export/export_table.rb
index 0e65187fef..d657f1ecf1 100644
--- a/lib/export/export_table.rb
+++ b/lib/export/export_table.rb
@@ -61,7 +61,8 @@ def extract_label_from_solvent_column(sample_column)
 
       return nil if solvent_hash.nil?
 
-      solvent_hash[0]&.fetch('label', nil)
+      solvent_values = solvent_hash.map { |solvent| solvent&.fetch('label', nil) }
+      solvent_values.compact.join('-')
     end
 
     def generate_headers(table, excluded_columns = [], selected_columns = [])
diff --git a/lib/import/import_samples.rb b/lib/import/import_samples.rb
index a5c9e4e918..0a20709562 100644
--- a/lib/import/import_samples.rb
+++ b/lib/import/import_samples.rb
@@ -176,17 +176,26 @@ def included_fields
       Sample.attribute_names - excluded_fields
     end
 
+    def construct_solvents_array(solvents)
+      solvents_array = solvents.split('-')
+      solvents_array.map(&:capitalize)
+    end
+
     def handle_sample_solvent_column(sample, row)
       return unless row['solvent'].is_a? String
 
-      solvent = Chemotion::SampleConst.solvents_smiles_options.find { |s| s[:label].include?(row['solvent']) }
-      if solvent.present?
-        solvent_column = [{ label: solvent[:value][:external_label],
-                            smiles: solvent[:value][:smiles],
-                            ratio: '100' }]
+      solvent_array = construct_solvents_array(row['solvent'])
+      solvent_column = []
+      solvent_array.each do |element|
+        solvent = Chemotion::SampleConst.solvents_smiles_options.find { |s| s[:label].include?(element) }
+        next if solvent.blank?
+
+        solvent_column.push({ label: solvent[:value][:external_label],
+                              smiles: solvent[:value][:smiles],
+                              ratio: '1' })
       end
       sample['solvent'] = '' if sample['solvent'].is_a? String
-      sample['solvent'] = solvent_column if solvent.present?
+      sample['solvent'] = solvent_column unless solvent_column.empty?
     end
 
     # format row[field] for melting and boiling point