gsrap 0.7.2__tar.gz → 0.8.0__tar.gz

{gsrap-0.7.2 → gsrap-0.8.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: gsrap
-Version: 0.7.2
+Version: 0.8.0
 Summary: 
 License: GNU General Public License v3.0
 Author: Gioele Lazzari

{gsrap-0.7.2 → gsrap-0.8.0}/pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "gsrap"
-version = "0.7.2"
+version = "0.8.0"
 description = ""
 authors = ["Gioele Lazzari"]
 license = "GNU General Public License v3.0"

{gsrap-0.7.2 → gsrap-0.8.0}/src/gsrap/.ipynb_checkpoints/__init__-checkpoint.py

@@ -72,6 +72,7 @@ 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("-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.")
@@ -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.")

{gsrap-0.7.2 → gsrap-0.8.0}/src/gsrap/__init__.py

@@ -72,6 +72,7 @@ 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("-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.")
@@ -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.")

{gsrap-0.7.2 → 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-0.7.2 → 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-0.7.2 → 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-0.7.2 → gsrap-0.8.0}/src/gsrap/commons/.ipynb_checkpoints/excelhub-checkpoint.py

@@ -16,12 +16,6 @@ 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 = []
-    
-    
     # format df_E:  # biomass precursors biosynthesis
     if df_E is not None:
         df_E.insert(0, 'mid', '')  # new columns as first
@@ -53,56 +47,93 @@ def write_excel_model(model, filepath, nofigs, df_E, df_B, df_P, df_S, df_C=None
         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)
+    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)
@@ -112,7 +143,7 @@ def write_excel_model(model, filepath, nofigs, df_E, df_B, df_P, df_S, df_C=None
             df_C.to_excel(writer, sheet_name='Coverage', index=False) 
             if nofigs == False:
                 worksheet = writer.sheets['Coverage']
-                worksheet.insert_image('A1', 'df_C_F1.png', {'image_data': df_C_F1})
+                worksheet.insert_image('E3', 'df_C_F1.png', {'image_data': df_C_F1})
             
         
     sheets_dict = {
@@ -139,9 +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})
@@ -152,9 +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-0.7.2 → gsrap-0.8.0}/src/gsrap/commons/.ipynb_checkpoints/figures-checkpoint.py

@@ -13,9 +13,23 @@ 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)}
@@ -57,7 +71,7 @@ def figure_df_C_F1(df_coverage):
 
     ### PART 3: coverage bar
     axs[0,1].matshow(
-        df_coverage[['modeled']].T,  
+        df_coverage.loc[bin_matrix.T.index, ['modeled']].T,  
         cmap='cool_r',
         aspect='auto', # non-squared pixels to fit the axis
     )

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-0.7.2 → 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-0.7.2 → 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-0.7.2 → 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 ♥")
         

{gsrap-0.7.2 → gsrap-0.8.0}/src/gsrap/commons/excelhub.py

@@ -16,12 +16,6 @@ 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 = []
-    
-    
     # format df_E:  # biomass precursors biosynthesis
     if df_E is not None:
         df_E.insert(0, 'mid', '')  # new columns as first
@@ -53,56 +47,93 @@ def write_excel_model(model, filepath, nofigs, df_E, df_B, df_P, df_S, df_C=None
         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)
+    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)
@@ -112,7 +143,7 @@ def write_excel_model(model, filepath, nofigs, df_E, df_B, df_P, df_S, df_C=None
             df_C.to_excel(writer, sheet_name='Coverage', index=False) 
             if nofigs == False:
                 worksheet = writer.sheets['Coverage']
-                worksheet.insert_image('A1', 'df_C_F1.png', {'image_data': df_C_F1})
+                worksheet.insert_image('E3', 'df_C_F1.png', {'image_data': df_C_F1})
             
         
     sheets_dict = {
@@ -139,9 +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})
@@ -152,9 +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'})