Changes to metaboreport and WBM modelling

opencobra · Feb 7, 2025 · 0227831 · 0227831
1 parent f8e9ef7
commit 0227831
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Showing 15 changed files with 215 additions and 32 deletions.
diff --git a/src/analysis/wholeBody/PSCMToolbox/getRxnsFromGene.m b/src/analysis/wholeBody/PSCMToolbox/getRxnsFromGene.m
@@ -24,9 +24,8 @@
 
 assoR = [];
 for i = 1 : length(model.grRules)
-     cnt = 0;
+    cnt = 0;
     if ~isempty(strfind(model.grRules{i},gene))
-
         % case 1 - 1 gene
         if  ~isempty(strmatch(model.grRules{i},gene,'exact')) % perfect match
             assoR(i,1)=1;
@@ -37,12 +36,18 @@
                 assoR(i,1)=1;
             end
         elseif ~isempty(strfind(model.grRules{i},{' or '})) % consider cases of alt splices and ' or '
-
+            
             [geneTok] = strtok(gene,'.');
+            geneTok = regexprep(geneTok,'\(','');
+            geneTok = regexprep(geneTok,'\)','');
+            geneTok = regexprep(geneTok,' ','');
             if isempty(strfind(model.grRules{i},{' and '})) % only 'or's
                 [c,d] = split(model.grRules{i},' or ');
                 for j = 1 : length(c)
                     cTok = strtok(c{j},'.');
+                    cTok = regexprep(cTok,'\(','');
+                    cTok = regexprep(cTok,'\)','');
+                    cTok = regexprep(cTok,' ','');
                     if ~isempty(strmatch(geneTok,cTok,'exact')) || length(find(strmatch(geneTok,cTok,'exact')))>=1% perfect match
                         cnt = cnt +1;
                     end
@@ -51,7 +56,7 @@
                     if cnt == length(c) % all genes in or are alt splice forms
                         assoR(i,1)=1;
                     end
-                 elseif cnt>0
+                elseif cnt>0
                     assoR(i,1)=1;
                 end
             else % contains 'and'
@@ -61,6 +66,9 @@
                         [a,b] = split(c{j},' and '); % split the 'and's
                         for k = 1 : length(a)
                             aTok = strtok(a{k},'.');
+                            aTok = regexprep(aTok,'\(','');
+                            aTok = regexprep(aTok,'\)','');
+                            aTok = regexprep(aTok,' ','');
                             if ~isempty(strmatch(geneTok,aTok,'exact')) % perfect match
                                 cnt = cnt +1;
                             end

diff --git a/src/analysis/wholeBody/PSCMToolbox/io/addReactionsHH.m b/src/analysis/wholeBody/PSCMToolbox/io/addReactionsHH.m
@@ -1,4 +1,4 @@
-function [model] = addReactionsHH(model, rxnAbbrs,rxnNames, reactions, gprs, subSystems,couplingFactor)
+function [model] = addReactionsHH(model, rxnAbbrs,rxnNames, reactions, gprs, subSystems,couplingFactor,rxnNotes,rxnReferences)
 % This function add reaction(s) to the whole-body metabolic model,
 % including the required coupling constraint.
 % This function is based on model = addReaction(model,'newRxn1','A -> B + 2 C')
@@ -13,15 +13,29 @@
 % gprs              List of grRules
 % subSystems        List of subSystems
 % couplingFactor    Coupling factor to be added, default 20000
+% rxnNotes          List of notes for the reactions (optional)
+% rxnReferences     List of references for the reactions (optional)
 %
 % OUTPUT
 % model             Updated model structure
 %
 % Ines Thiele 2018
+% IT - added gpr rules to be properly taken into account
 
-if ~exist('couplingFactor','var')
+
+if ~exist('couplingFactor','var') || ~isempty(couplingFactor)
     couplingFactor = 20000;
 end
+if ~exist('rxnNotes','var') || isempty(rxnNotes)
+    rxnNotesPresent = 0;
+else
+        rxnNotesPresent = 1;
+end
+if ~exist('rxnReferences','var') || isempty(rxnReferences)
+    rxnRefPresent = 0;
+else
+    rxnRefPresent = 1;
+end
 
 for i = 1 : length(rxnAbbrs)
 
@@ -31,8 +45,17 @@
         model = addReaction(model,rxnAbbrs{i},reactions{i});
         A = strmatch(rxnAbbrs(i),model.rxns,'exact');
         model.subSystems(A) = subSystems(i);
-        model.grRules(A) = gprs(i);
+        %model.grRules(A) = gprs(i);
+        if ~isempty(gprs{i})
+            model = changeGeneAssociation(model, rxnAbbrs{i}, gprs{i}, {}, {}, 0);
+        end
         model.rxnNames(A) = rxnNames(i);
+        if isfield(model,'rxnNotes') && rxnNotesPresent == 1
+            model.rxnNotes(A) = rxnNotes(i);
+        end
+        if isfield(model,'rxnReferences') && rxnRefPresent == 1
+            model.rxnReferences(A) = rxnReferences(i);
+        end
         [token,rem] = strtok(rxnAbbrs{i},'_');
         % find organ biomass
         if strcmp(token,'sIEC')

diff --git a/src/analysis/wholeBody/PSCMToolbox/io/loadPSCMfile.m b/src/analysis/wholeBody/PSCMToolbox/io/loadPSCMfile.m
@@ -12,8 +12,8 @@
 % OUTPUT:
 % variable:     matlab variable returned
 
-global useSolveCobraLPCPLEX
-useSolveCobraLPCPLEX
+% global useSolveCobraLPCPLEX
+% useSolveCobraLPCPLEX
 
 useReadCbModel = 0;
 switch fileName

diff --git a/src/analysis/wholeBody/PSCMToolbox/performSanityChecksonRecon.m b/src/analysis/wholeBody/PSCMToolbox/performSanityChecksonRecon.m
@@ -98,6 +98,7 @@
 model.lb(find(ismember(model.rxns,'biomass_reaction')))=0;
 model.lb(find(ismember(model.rxns,'biomass_maintenance_noTrTr')))=0;
 model.lb(find(ismember(model.rxns,'biomass_maintenance')))=0;
+model.lb(find(contains(model.rxns,'biomass')))=0;
 
 
 TestSolutionNameOpenSinks ='';

diff --git a/src/dataIntegration/metaboAnnotator/buildMetStruct/cleanUpMetabolite_structure.m b/src/dataIntegration/metaboAnnotator/buildMetStruct/cleanUpMetabolite_structure.m
@@ -21,6 +21,8 @@
 
 
 for i = startSearch : endSearch
+    i
+
     % remove spaces in keggIds
     if isempty(find(isnan(metabolite_structure.(Mets{i}).keggId))) && ~isnumeric(metabolite_structure.(Mets{i}).keggId)
         metabolite_structure.(Mets{i}).keggId = regexprep(metabolite_structure.(Mets{i}).keggId,'\s','');

diff --git a/src/dataIntegration/metaboAnnotator/connect2resources/parseBridgeDb.m b/src/dataIntegration/metaboAnnotator/connect2resources/parseBridgeDb.m
@@ -75,9 +75,10 @@
 for i = startSearch : endSearch
     % use Kegg as query term
     % if ~isempty(metabolite_structure.(Mets{i}).keggId) && isempty(find(isnan(metabolite_structure.(Mets{i}).keggId),1))
-    i
+    progress = i/(endSearch-startSearch+1);
+    fprintf([num2str(progress*100) ' percent ... Retrieving Bridge DB data ... \n']);
     for z = 1 : size(mapping,1)
-        if isfield(metabolite_structure.(Mets{i}),(mapping{z,1})) && ~isempty(metabolite_structure.(Mets{i}).(mapping{z,1})) && isempty(find(isnan(metabolite_structure.(Mets{i}).(mapping{z,1})),1))
+        if isfield(metabolite_structure.(Mets{i}),(mapping{z,1})) && ~isempty(metabolite_structure.(Mets{i}).(mapping{z,1})) && isempty(find(isnan(metabolite_structure.(Mets{i}).(mapping{z,1})),1)) 
             %  search for exact term
             try
                 % check if the field contains a list, if not go ahead with

diff --git a/src/dataIntegration/metaboAnnotator/connect2resources/parseDBCollection.m b/src/dataIntegration/metaboAnnotator/connect2resources/parseDBCollection.m
@@ -21,6 +21,7 @@
     startSearch = 1;
 end
 if ~exist('endSearch','var')
+    F = fieldnames(metabolite_structure);
     endSearch = length(F);
 end
 

diff --git a/src/dataIntegration/metaboAnnotator/connect2resources/parseHmdbWebPage.m b/src/dataIntegration/metaboAnnotator/connect2resources/parseHmdbWebPage.m
@@ -47,6 +47,9 @@
 fields = fieldnames(metabolite_structure.(Mets{1}));
 
 for i = startSearch : endSearch
+
+    progress = i/(endSearch-startSearch+1);
+    fprintf([num2str(progress*100) ' percent ... Retrieving HMDB data ... \n']);
     if ~isempty(metabolite_structure.(Mets{i}).hmdb) && isempty(find(isnan(metabolite_structure.(Mets{i}).hmdb),1))
         % check that smile or inchiKey does not exist
         % go to chebi and parse website for smile

diff --git a/src/dataIntegration/metaboAnnotator/connect2resources/parseKeggWebpage.m b/src/dataIntegration/metaboAnnotator/connect2resources/parseKeggWebpage.m
@@ -1,5 +1,22 @@
 function [metabolite_structure,IDsAdded] = parseKeggWebpage(metabolite_structure,startSearch,endSearch)
 
+% This function searches kegg for identifiers. It will either use
+% kegg ids provided by the metabolite structure.
+%
+% INPUT
+% metabolite_structure  metabolite structure
+% startSearch           specify where the search should start in the
+%                       metabolite structure. Must be numeric (optional, default: all metabolites
+%                       in the structure will be search for)
+% endSearch             specify where the search should end in the
+%                       metabolite structure. Must be numeric (optional, default: all metabolites
+%                       in the structure will be search for)
+%
+% OUTPUT
+% metabolite_structure  updated metabolite structure
+%
+%
+% Ines Thiele, 09/2021
 
 annotationSource = 'Kegg website';
 annotationType = 'automatic';

diff --git a/src/reconstruction/metaboRePort/generateMetaboScore.m b/src/reconstruction/metaboRePort/generateMetaboScore.m
@@ -95,7 +95,7 @@
 modelProp.Details.SinkRxns = [model.rxns(contains(model.rxns,'Sink_'));model.rxns(contains(model.rxns,'sink_'))];
 % biomass reactions
 modelProp.BiomassRxns = BioR;
-modelProp.Details.BiomassRxns = model.rxns(contains(lower(model.rxns,'biomass')));% exclude EX_biomass?
+modelProp.Details.BiomassRxns = model.rxns(contains(lower(model.rxns),'biomass'));% exclude EX_biomass?
 
 modelProp.MetabolicRxns = MetR;
 modelProp.Details.MetabolicRxns =MetRxns';

diff --git a/src/reconstruction/metaboRePort/reportTemplate.html b/src/reconstruction/metaboRePort/reportTemplate.html
@@ -2305,6 +2305,8 @@ <h4>Overall score</h4>
                         </div>
             </div>
          </div>
+         <br>
+         <br>
     </section>
 
 
@@ -2323,7 +2325,7 @@ <h4>Overall score</h4>
                 <p >Powered by the <a href="https://vmh.life" target="_blank" style="color: #FFFFFF">VMH</a> and the
                   <a href="https://opencobra.github.io/cobratoolbox/stable/" target="_blank" style="color: #FFFFFF"> COBRA Toolbox</a>  </p>
 
-                <p >Copyright &copy; 2022 <a href="https://thielelab.eu" target="_blank" style="color: #FFFFFF">ThieleLab@Uni Galway, Ireland. </a><br></p>
+                <p >Copyright &copy; 2024 <a href="http://www.thielelab.eu" target="_blank" style="color: #FFFFFF">ThieleLab@Uni Galway, Ireland. </a><br></p>
               </div>
              <!--      <div class="col">
                 <p>          

diff --git a/src/reconstruction/metaboRePort/tutorial_MetaboRePort.m b/src/reconstruction/metaboRePort/tutorial_MetaboRePort.m
@@ -1,10 +1,11 @@
-%% MetaboRePort: 
+%% MetaboRePort:
 
 % Set path to the cobratoolbox
 global CBTDIR
 
+currentDir = pwd;
 % Set root directory
-root = '';
+root = '/Users/ines/Dropbox/MY PAPERS/SUBMITTED/Submitted/150k/metaboReports/APOLLOreconstructions';
 
 % user defined path
 folder = [root filesep 'refinedReconstructions']; % Set path to folder with reconstructions
@@ -33,21 +34,25 @@
 
 % Ensure that the name of the rBioNet metabolite structure is metabolite_structure_rBioNet 
 metabolite_structure_rBioNet = load(metstructPath);
-metabolite_structure_rBioNet = metabolite_structure_rBioNet.(string(fieldnames(metabolite_structure_rBioNet)));
+metabolite_structure_rBioNet = metabolite_structure_rBioNet.metabolite_structure_rBioNet;
 
 % Get reconstructions and reconstruction paths
 directory = what(folder);
 modelPaths = append(directory.path, filesep, directory.mat);
-modelList = getModelPaths(folder);
+modelList = modelPaths;
+ modelList(~contains(modelList(:,1),'.mat'),:)=[];
+
 
 % Preallocate ScoresOverall table for speed
+if ~exist(ScoresOverall,'var')
 ScoresOverall = cell(length(modelList),2);
+end
 
 tic;
-for i = 1 : length(modelList)
+for i = 1 : 100%length(modelList)
     disp(i)
     % Load model 
-    model = load(modelPaths(i));
+    model = load(modelPaths{i});
     model = model.(string(fieldnames(model))); % ensure that the name of the loaded model is "model".
 
     %[modelProp1,ScoresOverall1] = generateMemoteLikeScore(model);
@@ -63,10 +68,15 @@
 
     [modelProp2,ScoresOverall2] = generateMetaboScore(modelUpdated);
 
-    modelProperties.(regexprep(modelList{i},'.mat','')).ScoresOverall = ScoresOverall2;
-    modelProperties.(regexprep(modelList{i},'.mat','')).modelUpdated = modelUpdated;
-    modelProperties.(regexprep(modelList{i},'.mat','')).modelProp2 = modelProp2;
-    ScoresOverall{i,1} = regexprep(modelList{i},'.mat','');
+    chdir(strcat(updatedReconstructPath, filesep));
+    fileName = regexprep(modelList{i},folder,'');% replace folder name if present
+    fileName = regexprep(fileName,'\/','');% replace folder name if present
+    fileName = regexprep(fileName,'.mat','');
+    modelName = strcat('model_',fileName);
+    modelProperties.(modelName).ScoresOverall = ScoresOverall2;
+    modelProperties.(modelName).modelUpdated = modelUpdated;
+    modelProperties.(modelName).modelProp2 = modelProp2;
+    ScoresOverall{i,1} = regexprep(fileName,'.mat','');
     ScoresOverall{i,2} = num2str(ScoresOverall2);
 
     if mod(i,10) % Save every ten models
@@ -75,20 +85,25 @@
 
     % save updated mat file
     model = modelUpdated;
-    save(strcat(updatedReconstructPath, filesep, modelList(i), '.mat'),'model');
+    if ~contains(fileName,'.mat')
+    save(strcat(fileName, '.mat'),'model');
+    else
+    save(fileName,'model');
+    end
+    chdir(currentDir)
 
-    %% generate sbml file
+    % generate sbml file
     % remove description from model structure as this causes issues
     if any(contains(fieldnames(modelUpdated), {'description'}))
         modelUpdated = rmfield(modelUpdated,'description');
     end
 
     % Set sbml path
-    sbmlPath = char(strcat(annotatedSBMLreconstructions, filesep, 'Annotated_',modelList(i)));
+    sbmlPath = char(strcat(annotatedSBMLreconstructions, filesep, 'Annotated_',fileName));
     % Save model
     outmodel = writeCbModel(modelUpdated, 'format','sbml', 'fileName', sbmlPath);
-end
-toc;
-
+
 % Generate a generateMetaboReport for each reconstruction
-evalc('generateMetaboReport(modelProperties,reportDir)');
+evalc('generateMetaboReport(modelProperties,reportDir)');
+end
+toc;