gsrap 0.7.1__tar.gz → 0.8.0__tar.gz

{gsrap-0.7.1 → gsrap-0.8.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: gsrap
-Version: 0.7.1
+Version: 0.8.0
 Summary: 
 License: GNU General Public License v3.0
 Author: Gioele Lazzari
@@ -17,9 +17,11 @@ Requires-Dist: cobra (>=0.29)
 Requires-Dist: colorlog (>=6.9.0)
 Requires-Dist: gdown (>=5.2.0)
 Requires-Dist: gempipe (>=1.38.1)
+Requires-Dist: matplotlib (>=3.9.0)
 Requires-Dist: memote (>=0.17.0)
 Requires-Dist: openpyxl (>=3.1.0)
 Requires-Dist: pandas (>=2.0.0)
+Requires-Dist: xlsxwriter (>=3.1.0)
 Description-Content-Type: text/markdown
 
 Source code for `gsrap`.

{gsrap-0.7.1 → gsrap-0.8.0}/pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "gsrap"
-version = "0.7.1"
+version = "0.8.0"
 description = ""
 authors = ["Gioele Lazzari"]
 license = "GNU General Public License v3.0"
@@ -16,6 +16,9 @@ gempipe = ">=1.38.1"
 gdown = ">=5.2.0"
 colorlog = ">=6.9.0"
 memote = ">=0.17.0"
+matplotlib = ">=3.9.0"
+xlsxwriter = ">=3.1.0"
+
 
 [build-system]
 requires = ["poetry-core>=1.0.0"]

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/.ipynb_checkpoints/__init__-checkpoint.py

@@ -72,9 +72,10 @@ def main():
     parsedb_parser.add_argument("--precursors", action='store_true', help="Verify biosynthesis of biomass precursors and show blocked ones.")
     parsedb_parser.add_argument("--biosynth", action='store_true', help="Check biosynthesis of all metabolites and detect dead-ends.")
     parsedb_parser.add_argument("-e", "--eggnog", nargs='+', metavar='', type=str, default='-', help="Path to the optional eggnog-mapper annotation table(s).")
-    #parsedb_parser.add_argument("-z", "--zeroes", action='store_true', help="Show maps/modules with 0%% coverage, in addition to partials (use only with --progress).")
+    parsedb_parser.add_argument("-k", "--keggorg", metavar='', type=str, default='-', help="A single KEGG Organism code.")
     parsedb_parser.add_argument("--goodbefore", metavar='', type=str, default='-', help="Syntax is {pure_mid}-{rid1}-{rid2}. From top to bottom, build the universe until reaction {rid1}, transport {rid2} and metabolite {pure_mid} are reached.")
     parsedb_parser.add_argument("--onlyauthor", metavar='', type=str, default='-', help="Build the universe by parsing contents of the specified author ID only. Contents affected by --goodbefore are parsed anyway.")
+    parsedb_parser.add_argument("--nofigs", action='store_true', help="Do not generate figures.")
     
     
     # add arguments for the 'mkmodel' command
@@ -84,6 +85,7 @@ def main():
     mkmodel_parser.add_argument("-c", "--cores", metavar='', type=int, default=0, help="Number of cores to use (if 0, use all available cores).")
     mkmodel_parser.add_argument("-o", "--outdir", metavar='', type=str, default='./', help="Main output directory (will be created if not existing).")
     mkmodel_parser.add_argument("-e", "--eggnog", nargs='+', metavar='', type=str, default='-', help="Path to the eggnog-mapper annotation table(s).")
+    mkmodel_parser.add_argument("-k", "--keggorg", metavar='', type=str, default='-', help="A single KEGG Organism code.")
     mkmodel_parser.add_argument("-u", "--universe", metavar='', type=str, default='-', help="Path to the universe model (SBML format).")
     mkmodel_parser.add_argument("-i", "--force_inclusion", metavar='', type=str, default='-', help="Force the inclusion of the specified reactions (comma-separated IDs).")
     mkmodel_parser.add_argument("-f", "--gap_fill", metavar='', type=str, default='-', help="Media to use during gap-filling (comma-separated IDs); if not provided, gap-filling will be skipped.")
@@ -94,6 +96,7 @@ def main():
     mkmodel_parser.add_argument("--conditional", metavar='', type=float, default=0.5, help="Expected minimum fraction of reactions in a biosynthetic pathway for an actually present conditional biomass precursor.")
     mkmodel_parser.add_argument("--biosynth", action='store_true', help="Check biosynthesis of all metabolites and detect dead-ends.")
     mkmodel_parser.add_argument("-b", "--biomass", metavar='', type=str, default='-', help="Strain ID associated to experimental biomass data.")
+    mkmodel_parser.add_argument("--nofigs", action='store_true', help="Do not generate figures.")
     
     
     # add arguments for the 'runsims' command
@@ -110,6 +113,7 @@ def main():
     runsims_parser.add_argument("--omission", action='store_true', help="Perform single omission experiments to study auxotrophies.")
     runsims_parser.add_argument("--essential", action='store_true', help="Predict essential genes (single-gene knock-out simulations).")
     runsims_parser.add_argument("--factors", action='store_true', help="Predict putative growth factors.")
+    runsims_parser.add_argument("--nofigs", action='store_true', help="Do not generate figures.")
 
     
     # check the inputted subcommand, automatic sys.exit(1) if a bad subprogram was specied. 

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/__init__.py

@@ -72,9 +72,10 @@ def main():
     parsedb_parser.add_argument("--precursors", action='store_true', help="Verify biosynthesis of biomass precursors and show blocked ones.")
     parsedb_parser.add_argument("--biosynth", action='store_true', help="Check biosynthesis of all metabolites and detect dead-ends.")
     parsedb_parser.add_argument("-e", "--eggnog", nargs='+', metavar='', type=str, default='-', help="Path to the optional eggnog-mapper annotation table(s).")
-    #parsedb_parser.add_argument("-z", "--zeroes", action='store_true', help="Show maps/modules with 0%% coverage, in addition to partials (use only with --progress).")
+    parsedb_parser.add_argument("-k", "--keggorg", metavar='', type=str, default='-', help="A single KEGG Organism code.")
     parsedb_parser.add_argument("--goodbefore", metavar='', type=str, default='-', help="Syntax is {pure_mid}-{rid1}-{rid2}. From top to bottom, build the universe until reaction {rid1}, transport {rid2} and metabolite {pure_mid} are reached.")
     parsedb_parser.add_argument("--onlyauthor", metavar='', type=str, default='-', help="Build the universe by parsing contents of the specified author ID only. Contents affected by --goodbefore are parsed anyway.")
+    parsedb_parser.add_argument("--nofigs", action='store_true', help="Do not generate figures.")
     
     
     # add arguments for the 'mkmodel' command
@@ -84,6 +85,7 @@ def main():
     mkmodel_parser.add_argument("-c", "--cores", metavar='', type=int, default=0, help="Number of cores to use (if 0, use all available cores).")
     mkmodel_parser.add_argument("-o", "--outdir", metavar='', type=str, default='./', help="Main output directory (will be created if not existing).")
     mkmodel_parser.add_argument("-e", "--eggnog", nargs='+', metavar='', type=str, default='-', help="Path to the eggnog-mapper annotation table(s).")
+    mkmodel_parser.add_argument("-k", "--keggorg", metavar='', type=str, default='-', help="A single KEGG Organism code.")
     mkmodel_parser.add_argument("-u", "--universe", metavar='', type=str, default='-', help="Path to the universe model (SBML format).")
     mkmodel_parser.add_argument("-i", "--force_inclusion", metavar='', type=str, default='-', help="Force the inclusion of the specified reactions (comma-separated IDs).")
     mkmodel_parser.add_argument("-f", "--gap_fill", metavar='', type=str, default='-', help="Media to use during gap-filling (comma-separated IDs); if not provided, gap-filling will be skipped.")
@@ -94,6 +96,7 @@ def main():
     mkmodel_parser.add_argument("--conditional", metavar='', type=float, default=0.5, help="Expected minimum fraction of reactions in a biosynthetic pathway for an actually present conditional biomass precursor.")
     mkmodel_parser.add_argument("--biosynth", action='store_true', help="Check biosynthesis of all metabolites and detect dead-ends.")
     mkmodel_parser.add_argument("-b", "--biomass", metavar='', type=str, default='-', help="Strain ID associated to experimental biomass data.")
+    mkmodel_parser.add_argument("--nofigs", action='store_true', help="Do not generate figures.")
     
     
     # add arguments for the 'runsims' command
@@ -110,6 +113,7 @@ def main():
     runsims_parser.add_argument("--omission", action='store_true', help="Perform single omission experiments to study auxotrophies.")
     runsims_parser.add_argument("--essential", action='store_true', help="Predict essential genes (single-gene knock-out simulations).")
     runsims_parser.add_argument("--factors", action='store_true', help="Predict putative growth factors.")
+    runsims_parser.add_argument("--nofigs", action='store_true', help="Do not generate figures.")
 
     
     # check the inputted subcommand, automatic sys.exit(1) if a bad subprogram was specied. 

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/commons/.ipynb_checkpoints/__init__-checkpoint.py

@@ -7,3 +7,4 @@ from .metrics import *
 from .sbmlutils import *
 from .escherutils import *
 from .logutils import *
+from .keggutils import *

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/commons/.ipynb_checkpoints/downloads-checkpoint.py

@@ -236,7 +236,7 @@ def format_expansion(logger, eggnog):
             
             
     if eggnog == [] or eggnog == ['-']:
-        eggnog = '-'   # return always a list except for ths case
+        eggnog = '-'   # return always a list except for this case
         
         
     return eggnog

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/commons/.ipynb_checkpoints/escherutils-checkpoint.py

@@ -31,7 +31,7 @@ def count_undrawn_rids(logger, universe, lastmap):
     filename = lastmap['filename']
     logger.debug(f"Last universal map version detected: '{filename}'.")
     if len(remainings) > 0:
-        logger.info(f"Our universal map is {len(remainings)} reactions behind. Please draw!")
+        logger.warning(f"Our universal map is {len(remainings)} reactions behind. Please draw!")
     else:
         logger.info(f"Our universal map is {len(remainings)} reactions behind. Thank you ♥")
         

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/commons/.ipynb_checkpoints/excelhub-checkpoint.py

@@ -1,14 +1,20 @@
 import pandas as pnd
 
 
+from .figures import figure_df_C_F1
 
-def write_excel_model(model, filepath, df_E, df_B, df_P, df_S):
+
+
+def write_excel_model(model, filepath, nofigs, df_E, df_B, df_P, df_S, df_C=None):
     
-    df_M = []
-    df_R = []
-    df_T = []
-    df_A = []
     
+    # generate figures
+    if nofigs == False:
+              
+        if df_C is not None:
+            df_C_F1 = figure_df_C_F1(df_C)
+        
+        
     
     # format df_E:  # biomass precursors biosynthesis
     if df_E is not None:
@@ -33,64 +39,112 @@ def write_excel_model(model, filepath, df_E, df_B, df_P, df_S):
         df_S.insert(0, 'mid', '')  # new columns as first
         df_S['mid'] = df_S.index
         df_S = df_S.reset_index(drop=True)
+        
+    # format df_C: universal reaction coverage
+    if df_C is not None:
+        df_C.insert(0, 'kr', '')  # new columns as first
+        df_C['kr'] = df_C.index
+        df_C = df_C.reset_index(drop=True)
             
         
+    
+    # define dict-lists, future dataframes
+    df_M = []
+    df_R = []
+    df_T = []
+    df_G = []
+    df_A = []
+    
     for m in model.metabolites: 
+        row_dict = {'mid': m.id, 'name': m.name, 'formula': m.formula, 'charge': m.charge,}
         
-        # get kc codes: 
-        if 'kegg.compound' not in m.annotation.keys():  kc_ids = ''
-        else:  
-            kc_ids = m.annotation['kegg.compound']
-            if type(kc_ids) == str: kc_ids = [kc_ids]
-            kc_ids = '; '.join([i for i in kc_ids if i!='CXXXXX'])
-        
-        df_M.append({'mid': m.id, 'formula': m.formula, 'charge': m.charge, 'kc': kc_ids, 'name': m.name})
-
+        for db in m.annotation.keys():
+            annots = m.annotation[db]
+            if type(annots) == str: annots = [annots]
+            annots = '; '.join([i for i in annots])
+            row_dict[db] = annots
+        df_M.append(row_dict)
         
     for r in model.reactions:
+        row_dict = {'rid': r.id, 'name': r.name, 'rstring': r.reaction, 'gpr': "Not applicable", 'bounds': r.bounds}
+        
+        for db in r.annotation.keys():
+            annots = r.annotation[db]
+            if type(annots) == str: annots = [annots]
+            annots = '; '.join([i for i in annots])
+            row_dict[db] = annots
         
         # handle artificial reactions
         if r.id == 'Biomass':
-            df_A.append({'rid': r.id, 'rstring': r.reaction, 'type': 'biomass', 'name': r.name})
+            # commented as the type is inplicit in the ID
+            #row_dict['type'] = 'biomass'
+            df_A.append(row_dict)
                 
         elif len(r.metabolites) == 1:
+            # commented as the type is inplicit in the ID
+            """
             if len(r.metabolites)==1 and list(r.metabolites)[0].id.rsplit('_',1)[-1] == 'e': 
-                df_A.append({'rid': r.id, 'rstring': r.reaction, 'type': 'exchange', 'name': r.name})
+                row_dict['type'] = 'exchange'
             elif r.lower_bound < 0 and r.upper_bound > 0:
-                df_A.append({'rid': r.id, 'rstring': r.reaction, 'type': 'sink', 'name': r.name})
+                row_dict['type'] = 'sink'
             elif r.lower_bound == 0 and r.upper_bound > 0:
-                df_A.append({'rid': r.id, 'rstring': r.reaction, 'type': 'demand', 'name': r.name})
+                row_dict['type'] = 'demand'
+            """
+            df_A.append(row_dict)
         
         else: # more than 1 metabolite involved
+            row_dict['gpr'] = r.gene_reaction_rule
             
-            # get kr codes: 
-            if 'kegg.reaction' not in r.annotation.keys():  kr_ids = ''
-            else:  
-                kr_ids = r.annotation['kegg.reaction']
-                if type(kr_ids) == str: kr_ids = [kr_ids]
-                kr_ids = '; '.join([i for i in kr_ids if i!='RXXXXX'])
-
             # introduce reaction in the correct table: 
-            r_dict = {'rid': r.id, 'rstring': r.reaction, 'kr': kr_ids, 'gpr': r.gene_reaction_rule, 'name': r.name}
             if len(set([m.id.rsplit('_',1)[-1] for m in r.metabolites])) == 1:
-                df_R.append(r_dict)
-            else: df_T.append(r_dict)
-    
+                df_R.append(row_dict)
+            else: df_T.append(row_dict)
+            
+    for g in model.genes:
+        row_dict = {'gid': g.id, 'involved_in': '; '.join([r.id for r in g.reactions])}
+        
+        for db in g.annotation.keys():
+            annots = g.annotation[db]
+            if type(annots) == str: annots = [annots]
+            annots = '; '.join([i for i in annots])
+            row_dict[db] = annots
+        df_G.append(row_dict)
     
+    # create dataframes from dict-lists
     df_M = pnd.DataFrame.from_records(df_M)
     df_R = pnd.DataFrame.from_records(df_R)
     df_T = pnd.DataFrame.from_records(df_T)
     df_A = pnd.DataFrame.from_records(df_A)
-    with pnd.ExcelWriter(filepath) as writer:
+    df_G = pnd.DataFrame.from_records(df_G)
+    
+    # sort columns
+    df_M_first_cols = ['mid', 'name', 'formula', 'charge']
+    df_M = df_M[df_M_first_cols + sorted([c for c in df_M.columns if c not in df_M_first_cols])]
+    df_R_first_cols = ['rid', 'name', 'rstring', 'gpr', 'bounds']
+    df_R = df_R[df_R_first_cols + sorted([c for c in df_R.columns if c not in df_R_first_cols])]
+    df_T = df_T[df_R_first_cols + sorted([c for c in df_T.columns if c not in df_R_first_cols])]
+    df_A = df_A[df_R_first_cols + sorted([c for c in df_A.columns if c not in df_R_first_cols])]
+    df_G_first_cols = ['gid', 'involved_in']
+    df_G = df_G[df_G_first_cols + sorted([c for c in df_G.columns if c not in df_G_first_cols])]
+    
+    
+    
+    with pnd.ExcelWriter(filepath, engine='xlsxwriter') as writer:
         df_M.to_excel(writer, sheet_name='Metabolites', index=False)
         df_R.to_excel(writer, sheet_name='Reactions', index=False)
         df_T.to_excel(writer, sheet_name='Transporters', index=False)
+        df_G.to_excel(writer, sheet_name='Genes', index=False)
         df_A.to_excel(writer, sheet_name='Artificials', index=False)
         if df_E is not None and len(df_E)!=0: df_E.to_excel(writer, sheet_name='Precursors', index=False)
         if df_B is not None: df_B.to_excel(writer, sheet_name='Biomass', index=False)
         if df_P is not None and len(df_P)!=0: df_P.to_excel(writer, sheet_name='Biolog®', index=False)
         if df_S is not None and len(df_S.columns)>2: df_S.to_excel(writer, sheet_name='Biosynth', index=False) 
-        
+        if df_C is not None: 
+            df_C.to_excel(writer, sheet_name='Coverage', index=False) 
+            if nofigs == False:
+                worksheet = writer.sheets['Coverage']
+                worksheet.insert_image('E3', 'df_C_F1.png', {'image_data': df_C_F1})
+            
         
     sheets_dict = {
         'model_id': model.id,
@@ -102,6 +156,7 @@ def write_excel_model(model, filepath, df_E, df_B, df_P, df_S):
         'Biomass': df_B,
         'Biolog': df_P,
         'Biosynth': df_S,
+        'Coverage': df_C,
     }
     return sheets_dict
 
@@ -115,9 +170,10 @@ def comparative_table(logger, outdir, sheets_dicts):
     for sheets_dict in sheets_dicts:
         for index, row in sheets_dict['Reactions'].iterrows():
             if row['rid'] not in df_topology.index:
-                df_topology.loc[row['rid'], 'rstring'] = row['rstring']
-                df_topology.loc[row['rid'], 'kr'] = row['kr']
-                df_topology.loc[row['rid'], 'name'] = row['name']
+                df_topology.loc[row['rid'], 'rid'] = row['rid']
+                for key, value in row.to_dict().items():
+                    # force string to avoid errors with bounds
+                    df_topology.loc[row['rid'], key] = '' if pnd.isna(value) else str(value)   
             df_topology.loc[row['rid'], sheets_dict['model_id']] = 1
     for sheets_dict in sheets_dicts:  # replace missing values:
         df_topology = df_topology.fillna({sheets_dict['model_id']: 0})
@@ -128,9 +184,10 @@ def comparative_table(logger, outdir, sheets_dicts):
     for sheets_dict in sheets_dicts:
         for index, row in sheets_dict['Reactions'].iterrows():
             if row['rid'] not in df_gprs.index:
-                df_gprs.loc[row['rid'], 'rstring'] = row['rstring']
-                df_gprs.loc[row['rid'], 'kr'] = row['kr']
-                df_gprs.loc[row['rid'], 'name'] = row['name']
+                df_gprs.loc[row['rid'], 'rid'] = row['rid']
+                for key, value in row.to_dict().items():
+                    # force string to avoid errors with bounds
+                    df_gprs.loc[row['rid'], key] = '' if pnd.isna(value) else str(value)   
             df_gprs.loc[row['rid'], sheets_dict['model_id']] = row['gpr']
     for sheets_dict in sheets_dicts:  # replace missing values:
         df_gprs = df_gprs.fillna({sheets_dict['model_id']: 'missing'})

gsrap-0.8.0/src/gsrap/commons/.ipynb_checkpoints/figures-checkpoint.py

@@ -0,0 +1,119 @@
+from io import BytesIO
+
+import numpy as np
+import pandas as pnd
+
+from scipy.spatial.distance import pdist
+from scipy.cluster.hierarchy import linkage, cut_tree, dendrogram, leaves_list
+
+import matplotlib.pyplot as plt
+from matplotlib.patches import Patch
+
+
+
+def figure_df_C_F1(df_coverage):
+
+    
+    
+    # prepare the binary matrix: 
+    modeled_rs = df_coverage[df_coverage['modeled']==True].index
+    unmodeled_rs = df_coverage[df_coverage['modeled']==False].index
+    # remove useless columns
+    bin_matrix = df_coverage[[i for i in df_coverage.columns if i not in ['map_ids', 'modeled']]]
+    # sort rows: upper rows are present in more strains
+    bin_matrix = bin_matrix.loc[bin_matrix.sum(axis=1).sort_values(ascending=False).index]
+    # split in 2: modeled above, non-modeled below:
+    bin_matrix = pnd.concat([
+        bin_matrix.loc[[i for i in bin_matrix.index if i in modeled_rs], ], 
+        bin_matrix.loc[[i for i in bin_matrix.index if i in unmodeled_rs], ]
+    ])  
+    strains = bin_matrix.columns
+    bin_matrix = bin_matrix.T  # features in column
+    
+
+    # pdist() / linkage() will loose the accession information. So here we save a dict: 
+    index_to_strain = {i: strain for i, strain in enumerate(bin_matrix.index)}
+
+    # Calculate the linkage matrix using Ward clustering and Jaccard dissimilarity
+    distances = pdist(bin_matrix, 'jaccard')
+    linkage_matrix = linkage(distances, method='ward')
+
+
+    # PART 0: create the frame
+    fig, axs = plt.subplots(
+        nrows=2, ncols=2, 
+        figsize=(15, 10), 
+        gridspec_kw={  # suplots width proportions. 
+            'width_ratios': [0.5, 1.0],
+            'height_ratios': [0.015, 0.985]
+        }
+    ) 
+
+    # PART 1: dendrogram
+    dn = dendrogram(
+        linkage_matrix, ax=axs[1,0],
+        orientation='left',
+        color_threshold=0, above_threshold_color='black',
+    )
+
+
+    ### PART 2: heatmap
+    ord_leaves = leaves_list(linkage_matrix)
+    ord_leaves = np.flip(ord_leaves)  # because leaves are returned in the inverse sense.
+    ord_leaves = [index_to_strain[i] for i in ord_leaves]  # convert index as number to index as accession
+    bin_matrix = bin_matrix.loc[ord_leaves, :]  # reordered dataframe.
+    axs[1,1].matshow(
+        bin_matrix,  
+        cmap='viridis',
+        aspect='auto', # non-squared pixels to fit the axis
+    )
+
+
+    ### PART 3: coverage bar
+    axs[0,1].matshow(
+        df_coverage.loc[bin_matrix.T.index, ['modeled']].T,  
+        cmap='cool_r',
+        aspect='auto', # non-squared pixels to fit the axis
+    )
+
+
+    ### PART 4: legends
+    legend_feat = [
+        Patch(facecolor=plt.colormaps.get_cmap('viridis')(0.0), edgecolor='black', label='Absent'),
+        Patch(facecolor=plt.colormaps.get_cmap('viridis')(1.0), edgecolor='black', label='Probably present'),
+    ]
+    legend_cov = [
+        Patch(facecolor=plt.colormaps.get_cmap('cool_r')(0.0), edgecolor='black', label='Not modeled'),
+        Patch(facecolor=plt.colormaps.get_cmap('cool_r')(1.0), edgecolor='black', label='Modeled'),
+    ]
+    l1 = axs[1,0].legend(handles=legend_cov, title='Universe coverage', loc='upper left')
+    l2 = axs[1,0].legend(handles=legend_feat, title='KEGG reaction in strain', loc='lower left')
+    axs[1,0].add_artist(l1)  # keep both legends visible
+
+
+    ### PART 5: aesthetics
+    plt.subplots_adjust(wspace=0, hspace=0)  # adjust the space between subplots: 
+    axs[0,0].axis('off')  # remove frame and axis
+    axs[1,0].axis('off')  # remove frame and axis
+
+    axs[0,1].yaxis.set_visible(False)  # remove ticks, tick labels, axis label
+
+    axs[1,1].xaxis.set_ticks([])       # remove ticks
+    axs[1,1].set_xticklabels([])       # remove tick labels
+    axs[1,1].xaxis.set_label_position("bottom")
+    axs[1,1].set_xlabel("KEGG reactions")
+
+    axs[1,1].yaxis.set_ticks([])       # remove ticks
+    axs[1,1].set_yticklabels([])       # remove tick labels
+    axs[1,1].yaxis.set_label_position("right")
+    axs[1,1].set_ylabel(f"{len(strains)} strains", rotation=270, labelpad=13)  # labelpad is in points (1 point = 1/72 inch)
+
+
+    ### PART 6: save fig
+    buf = BytesIO()
+    fig.savefig(buf, dpi=300, bbox_inches='tight')  # labelpad is in inches (1 point = 1/72 inch)
+    plt.close(fig)
+    buf.seek(0)  # rewind the buffer to the beginning
+    
+    
+    return buf

gsrap-0.8.0/src/gsrap/commons/.ipynb_checkpoints/keggutils-checkpoint.py

@@ -0,0 +1,145 @@
+import time
+import os
+import sys
+import pickle
+
+
+import pandas as pnd
+from Bio.KEGG import REST
+
+
+
+def download_keggorg(logger, keggorg='lpl', outdir='./', ):
+
+
+    # check if already downloaded
+    outfile = os.path.join(outdir, f'{keggorg}.keggorg')
+    if os.path.exists(outfile):
+        logger.info(f"Organism code '{keggorg}' already downloaded ('{os.path.join(outdir, f'{keggorg}.keggorg')}').")
+        return 0
+    
+    
+    # donwload entire txt:
+    logger.info(f"Verifying existence of organism code '{keggorg}' on KEGG...")
+    time.sleep(0.5)   # be respectful
+    try: response = REST.kegg_list(keggorg).read()
+    except: 
+        logger.error(f"Organism code '{keggorg}' not found in KEGG database.")
+        return 1
+    # response is now a string similar to:
+    """
+    lpl:lp_0026	CDS	31317..32084	hydrolase, HAD superfamily, Cof family
+    lpl:lp_0027	CDS	complement(32236..32907)	pgmB1; beta-phosphoglucomutase
+    """
+
+    
+    # extract the gene IDs list:
+    gene_ids = [line.split('\t')[0] for line in response.strip().split('\n')]
+    # example of gene_id: "lpl:lp_0005"
+    logger.info(f"Respectfully downloading {len(gene_ids)} genes from KEGG...")
+    
+    
+    
+    # respectfully download in batch
+    # 10 is the max number of elements that can be downloaded
+    batch_size = 10
+    n_batches = len(gene_ids) // batch_size + (1 if (len(gene_ids) % batch_size) > 0 else 0) 
+
+
+    n_attempts = 5
+    attempts_left = n_attempts
+    default_sleep = 0.5
+    sleep_time = default_sleep
+
+
+    completed_batches = 0
+    completed_genes = 0
+    res_string_list = []
+    while completed_batches < n_batches:
+
+        # be respectful
+        time.sleep(sleep_time)
+
+        # extract batch 
+        start_index = completed_batches *batch_size
+        end_index = (completed_batches+1) *batch_size
+        if end_index > len(gene_ids): end_index = len(gene_ids)
+        curr_batch = gene_ids[start_index: end_index]
+
+
+        # download batch
+        try:
+            res_string = REST.kegg_get(curr_batch).read()
+            for item in res_string.split("///\n\n"):
+                res_string_list.append(item.replace('///\n', ''))
+            completed_batches += 1
+            completed_genes += len(curr_batch)
+
+            print(f"{completed_genes}/{len(gene_ids)} ({int(completed_genes/len(gene_ids)*100)}%) completed!", end='\r', file=sys.stderr)
+
+            attempts_left = n_attempts
+            sleep_time = default_sleep
+        except: 
+            attempts_left -= 1
+            sleep_time = default_sleep *4  # increase sleep time to be more respectful
+            logger.warning(f"An error occurred during kegg_get() of batch {curr_batch}. Remaining attempts: {attempts_left}.")
+
+            
+            if attempts_left == 0:
+                logger.error("No attemps left! Shutting down...")
+                return 1
+
+
+    # hide last progress trace ('sheets_dicts' unused if not in multi-strain mode):
+    last_trace = f"{completed_genes}/{len(gene_ids)} ({int(completed_genes/len(gene_ids)*100)}%) completed!"
+    whitewash = ''.join([' ' for i in range(len(last_trace))])
+    print(whitewash, end='\r', file=sys.stderr)   
+    
+    
+    
+    # extract info into a formatted df:
+    df = []  # list of dicts, future df
+    for entry in res_string_list:
+
+        entry_dict = {}
+        curr_header = None
+
+        for line in entry.split('\n'):
+            if line == '': continue
+
+            header = line[:12]
+            content = line[12:]
+            if header != ' '*12:
+                curr_header = header
+
+            if curr_header == 'ENTRY       ':
+                gid = content.split(' ', 1)[0]
+                entry_dict['gid'] = gid
+
+            if curr_header == 'POSITION    ':
+                entry_dict['pos'] = content.strip()
+
+            if curr_header == 'ORTHOLOGY   ':
+                ko = content.split(' ', 1)[0]
+                entry_dict['ko'] = ko
+
+            if curr_header == 'MOTIF       ':
+                db, value = content.strip().split(': ', 1)
+                entry_dict[db] = value.split(' ')
+
+            if curr_header == 'DBLINKS     ':
+                db, value = content.strip().split(': ', 1)
+                entry_dict[db] = value.split(' ')
+
+        df.append(entry_dict)
+    df = pnd.DataFrame.from_records(df)
+    
+    
+    # save dataframe in the output dir:
+    with open(outfile, 'wb') as wb_handler:
+        pickle.dump(df, wb_handler)
+    logger.info(f"'{outfile}' created!")
+        
+        
+        
+    return 0

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/commons/__init__.py

@@ -7,3 +7,4 @@ from .metrics import *
 from .sbmlutils import *
 from .escherutils import *
 from .logutils import *
+from .keggutils import *

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/commons/downloads.py

@@ -236,7 +236,7 @@ def format_expansion(logger, eggnog):
             
             
     if eggnog == [] or eggnog == ['-']:
-        eggnog = '-'   # return always a list except for ths case
+        eggnog = '-'   # return always a list except for this case
         
         
     return eggnog

{gsrap-0.7.1 → gsrap-0.8.0}/src/gsrap/commons/escherutils.py

@@ -31,7 +31,7 @@ def count_undrawn_rids(logger, universe, lastmap):
     filename = lastmap['filename']
     logger.debug(f"Last universal map version detected: '{filename}'.")
     if len(remainings) > 0:
-        logger.info(f"Our universal map is {len(remainings)} reactions behind. Please draw!")
+        logger.warning(f"Our universal map is {len(remainings)} reactions behind. Please draw!")
     else:
         logger.info(f"Our universal map is {len(remainings)} reactions behind. Thank you ♥")