def test_sort_and_reverse():
dl = DictList(Object("test%d" % (i)) for i in reversed(range(10)))
assert dl[0].id == "test9"
dl.sort()
assert len(dl) == 10
assert dl[0].id == "test0"
assert dl.index("test0") == 0
dl.reverse()
assert dl[0].id == "test9"
assert dl.index("test0") == 9
def test_sort_and_reverse():
dl = DictList(Object("test%d" % (i)) for i in reversed(range(10)))
assert dl[0].id == "test9"
dl.sort()
assert len(dl) == 10
assert dl[0].id == "test0"
assert dl.index("test0") == 0
dl.reverse()
assert dl[0].id == "test9"
assert dl.index("test0") == 9
class KeggDatabase(object):
""" Base class for managing a KEGG flat file database. """
def __init__(self, filename):
""" Initialize object.
Parameters
----------
filename : str
Path to database file
"""
self.filename = filename
self.records = DictList()
return
def get_record(self, handle):
""" Get a record from a database file.
Parameters
----------
handle : file handle
File handle of database file
Returns
-------
list of str
List of lines in record
"""
record = list()
for line in handle:
record.append(line.strip('\n'))
if line[:3] == '///':
yield record
record = list()
continue
def store(self, file_name=None):
""" Save the database to a flat file.
Parameters
----------
file_name : str, optional
Path to database file
"""
if file_name is None:
file_name = self.filename
# Convert all of the record objects to flat file database records and write to the file.
self.records.sort()
with open(file_name, 'w') as handle:
for index in range(len(self.records)):
for line in self.records[index].make_record():
handle.write(line + '\n')
return
def update(self, new_object):
""" Update a record in the database (add new or replace existing record).
Parameters
----------
new_object : object
Record object to add or replace
"""
# Replace the current object if it already exists in the database.
if self.records.has_id(new_object.id):
self.records._replace_on_id(new_object)
return
# Add the new object to the database.
self.records += [new_object]
return
def size(self):
""" Get the number of records in the database.
Returns
-------
int
Number of records in database
"""
return len(self.records)
def has_id(self, id):
""" Check if an ID exists in the database.
Parameters
----------
id : str
ID to check
Returns
-------
bool
True when ID exists, otherwise False
"""
return self.records.has_id(id)
def get_by_id(self, id):
""" Get an record with the specified ID.
Parameters
----------
id : str
ID of record to return
Returns
-------
object
Object with specified ID
"""
return self.records.get_by_id(id)
def compare_reactions(reaction1,
reaction2,
details=None,
id1='first',
id2='second'):
""" Compare two lists of cobra.core.Reaction objects and report differences.
To determine if two reactions are the same, the function compares the following
attributes: (1) ID {'reaction_id'}, (2) name {'reaction_name'}, (3) bounds
{'reaction_bounds'}, (4) definition {'reaction_definition'}, (5) gene reaction
rule {'reaction_gpr'}. Include the value in {} in the details parameter to
display the details of reactions where the values are different.
Parameters
----------
reaction1 : cobra.core.DictList
First list of cobra.core.Reaction objects to analyze
reaction2 : cobra.core.DictList
Second list of cobra.core.Reaction objects to analyze
details : set, optional
When specified, print details on given types of differences
id1 : str, optional
ID for labeling first list of reactions
id2 : str, optional
ID for labeling second list of reactions
"""
if details is None:
details = set()
print('REACTIONS\n' + '---------')
print('{0} reactions in {1}'.format(len(reaction1), id1))
print('{0} reactions in {1}\n'.format(len(reaction2), id2))
# See if reactions from first model are in the second model.
num_matched = 0
reaction_only_in_one = DictList()
different_name = DictList()
different_bounds = DictList()
different_definition = DictList()
different_genes = DictList()
for r1 in reaction1:
try:
r2 = reaction2.get_by_id(r1.id)
num_matched += 1
if r1.name != r2.name:
different_name.append(r1)
if r1.bounds != r2.bounds:
different_bounds.append(r1)
if r1.reaction != r2.reaction:
different = False
for met, coefficient in iteritems(r1.metabolites):
if not isclose(r2.get_coefficient(met.id), coefficient):
different = True
if different:
different_definition.append(r1)
if r1.gene_reaction_rule != r2.gene_reaction_rule:
different_genes.append(r1)
except KeyError:
reaction_only_in_one.append(r1)
print('{0} reactions in {1} and {2}'.format(num_matched, id1, id2))
print('{0} reactions only in {1}\n'.format(len(reaction_only_in_one), id1))
# If requested, show the details on reactions only in the first model.
if 'reaction_id' in details and len(reaction_only_in_one) > 0:
reaction_only_in_one.sort(key=lambda x: x.id)
output = [[rxn.id,
format_long_string(rxn.name, 20), rxn.reaction]
for rxn in reaction_only_in_one]
print(
tabulate(output, tablefmt='simple', headers=reaction_header) +
'\n')
# See if reactions from second model are in the first model.
num_matched = 0
reaction_only_in_two = DictList()
for r2 in reaction2:
if reaction1.has_id(r2.id):
num_matched += 1
else:
reaction_only_in_two.append(r2)
print('{0} reactions in both {1} and {2}'.format(num_matched, id1, id2))
print('{0} reactions only in {1}\n'.format(len(reaction_only_in_two), id2))
# If requested, show the details on reactions only in the second model.
if 'reaction_id' in details and len(reaction_only_in_two) > 0:
reaction_only_in_two.sort(key=lambda x: x.id)
output = [[rxn.id,
format_long_string(rxn.name, 20), rxn.reaction]
for rxn in reaction_only_in_two]
print('\n' +
tabulate(output, tablefmt='simple', headers=reaction_header) +
'\n')
# Display details on reaction attribute differences.
print('{0} reactions with different names'.format(len(different_name)))
if 'reaction_name' in details and len(different_name) > 0:
different_name.sort(key=lambda x: x.id)
output = [[rxn.id, rxn.name,
reaction2.get_by_id(rxn.id).name] for rxn in different_name]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
print('{0} reactions with different bounds'.format(len(different_bounds)))
if 'reaction_bounds' in details and len(different_bounds) > 0:
different_bounds.sort(key=lambda x: x.id)
output = [[rxn.id, rxn.bounds,
reaction2.get_by_id(rxn.id).bounds]
for rxn in different_bounds]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
print('{0} reactions with different definitions'.format(
len(different_definition)))
if 'reaction_definition' in details and len(different_definition) > 0:
different_definition.sort(key=lambda x: x.id)
output = [[rxn.id, rxn.reaction,
reaction2.get_by_id(rxn.id).reaction]
for rxn in different_definition]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
print('{0} reactions with different genes'.format(len(different_genes)))
if 'reaction_gpr' in details and len(different_genes) > 0:
different_genes.sort(key=lambda x: x.id)
output = [[
rxn.id, rxn.gene_reaction_rule,
reaction2.get_by_id(rxn.id).gene_reaction_rule
] for rxn in different_genes]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
return
def compare_genes(gene1, gene2, details=None, id1='first', id2='second'):
""" Compare two lists of cobra.core.Gene objects and report differences.
To determine if two genes are the same, the function compares the following
attributes: (1) ID {'gene_id'}, (2) name {'gene_name'}. Include the value
in {} in the details parameter to display the details of genes where the
values are different.
Parameters
----------
gene1 : cobra.core.DictList
First list of cobra.core.Gene objects to analyze
gene2 : cobra.core.DictList
Second list of cobra.core.Gene objects to analyze
details : set, optional
When specified, print details on given types of differences
id1 : str, optional
ID for labeling first list of genes
id2 : str, optional
ID for labeling second list of genes
"""
if details is None:
details = set()
print('\nGENES\n' + '------')
print('{0} genes in {1}'.format(len(gene1), id1))
print('{0} genes in {1}\n'.format(len(gene2), id2))
# See if genes from first list are in the second list.
num_matched = 0
gene_only_in_one = DictList()
different_name = DictList()
for g1 in gene1:
try:
g2 = gene2.get_by_id(g1.id)
num_matched += 1
if g1.name.lower() != g2.name.lower():
different_name.append(g1)
except KeyError:
gene_only_in_one.append(g1)
print('{0} genes in both {1} and {2}'.format(num_matched, id1, id2))
print('{0} genes only in {1}\n'.format(len(gene_only_in_one), id1))
if 'gene_id' in details and len(gene_only_in_one) > 0:
gene_only_in_one.sort(key=lambda x: x.id)
output = [[gene.id, format_long_string(gene.name, 90)]
for gene in gene_only_in_one]
print('\n' + tabulate(output, tablefmt='simple', headers=gene_header) +
'\n')
# See if genes from second list are in the first list.
num_matched = 0
gene_only_in_two = DictList()
for g2 in gene2:
if gene1.has_id(g2.id):
num_matched += 1
else:
gene_only_in_two.append(g2)
print('{0} genes in both {1} and {2}'.format(num_matched, id1, id2))
print('{0} genes only in {1}\n'.format(len(gene_only_in_two), id2))
if 'gene_id' in details and len(gene_only_in_two) > 0:
gene_only_in_two.sort(key=lambda x: x.id)
output = [[gene.id, format_long_string(gene.name, 90)]
for gene in gene_only_in_two]
print('\n' + tabulate(output, tablefmt='simple', headers=gene_header) +
'\n')
# Display details on gene attribute differences.
print('{0} genes with different names'.format(len(different_name)))
if 'gene_name' in details and len(different_name) > 0:
different_name.sort(key=lambda x: x.id)
output = [[gene.id, gene.name,
gene2.get_by_id(gene.id).name] for gene in different_name]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
return
def compare_metabolites(metabolite1,
metabolite2,
details=None,
id1='first',
id2='second'):
""" Compare two lists of cobra.core.Metabolite objects and report differences.
To determine if two metabolites are the same, the function compares the following
attributes: (1) ID {'metabolite_id'}, (2) name {'metabolite_name'}, (3) formula
{'metabolite_formula'}, (4) charge {'metabolite_charge'}, (5) compartment
{'metabolite_compartment'}. Include the value in {} in the details parameter to
display the details of metabolites where the values are different.
Parameters
----------
metabolite1 : cobra.core.DictList
First list of cobra.core.Metabolite objects to analyze
metabolite2 : cobra.core.DictList
Second list of cobra.core.Metabolite objects to analyze
details : set, optional
When specified, print details on given types of differences
id1 : str, optional
ID for labeling first list of metabolites
id2 : str, optional
ID for labeling second list of metabolites
"""
if details is None:
details = set()
print('\nMETABOLITES\n' + '-----------')
print('{0} metabolites in {1}'.format(len(metabolite1), id1))
print('{0} metabolites in {1}\n'.format(len(metabolite2), id2))
# See if metabolites from first model are in the second model.
num_matched = 0
metabolite_only_in_one = DictList()
different_name = DictList()
different_formula = DictList()
different_charge = DictList()
different_compartment = DictList()
for m1 in metabolite1:
try:
m2 = metabolite2.get_by_id(m1.id)
num_matched += 1
if m1.name != m2.name:
different_name.append(m1)
if m1.formula != m2.formula:
different_formula.append(m1)
if m1.charge != m2.charge:
different_charge.append(m1)
if m1.compartment != m2.compartment:
different_compartment.append(m1)
except KeyError:
metabolite_only_in_one.append(m1)
print('{0} metabolites in both {1} and {2}'.format(num_matched, id1, id2))
print('{0} metabolites only in {1}\n'.format(len(metabolite_only_in_one),
id1))
if 'metabolite_id' in details and len(metabolite_only_in_one) > 0:
metabolite_only_in_one.sort(key=lambda x: x.id)
output = [[met.id, format_long_string(met.name, 70)]
for met in metabolite_only_in_one]
print('\n' +
tabulate(output, tablefmt='simple', headers=metabolite_header) +
'\n')
# See if metabolites from second model are in the first model.
num_matched = 0
metabolite_only_in_two = DictList()
for m2 in metabolite2:
if metabolite1.has_id(m2.id):
num_matched += 1
else:
metabolite_only_in_two.append(m2)
print('{0} metabolites in both {1} and {2}'.format(num_matched, id1, id2))
print('{0} metabolites only in {1}\n'.format(len(metabolite_only_in_two),
id2))
if 'metabolite_id' in details and len(metabolite_only_in_two) > 0:
metabolite_only_in_two.sort(key=lambda x: x.id)
output = [[met.id, format_long_string(met.name, 70)]
for met in metabolite_only_in_two]
print('\n' +
tabulate(output, tablefmt='simple', headers=metabolite_header) +
'\n')
# Display details on metabolite attribute differences.
print('{0} metabolites with different names'.format(len(different_name)))
if 'metabolite_name' in details and len(different_name) > 0:
different_name.sort(key=lambda x: x.id)
output = [[met.id, met.name,
metabolite2.get_by_id(met.id).name]
for met in different_name]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
print('{0} metabolites with different formulas'.format(
len(different_formula)))
if 'metabolite_formula' in details and len(different_formula) > 0:
different_formula.sort(key=lambda x: x.id)
output = [[met.id, met.formula,
metabolite2.get_by_id(met.id).formula]
for met in different_formula]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
print('{0} metabolites with different charges'.format(
len(different_charge)))
if 'metabolite_charge' in details and len(different_charge) > 0:
different_charge.sort(key=lambda x: x.id)
output = [[met.id, met.charge,
metabolite2.get_by_id(met.id).charge]
for met in different_charge]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
print('{0} metabolites with different compartments'.format(
len(different_compartment)))
if 'metabolite_compartment' in details and len(different_compartment) > 0:
different_compartment.sort(key=lambda x: x.id)
output = [[
met.id, met.compartment,
metabolite2.get_by_id(met.id).compartment
] for met in different_compartment]
print('\n' +
tabulate(output, tablefmt='simple', headers=difference_header) +
'\n')
return
