def queryUniprot(id, loop_through=[]):
"""Query Uniprot with *id* and return a `dictionary` containing the results
:arg loop_through: entries through which you want to loop dictElements
until there aren't any elements left
:type loop_through: list
"""
if not isinstance(id, str):
raise TypeError('id should be a string')
try:
record_file = openURL(
'http://www.uniprot.org/uniprot/{0}.xml'.format(id))
except:
raise ValueError('No Uniprot record found with that id')
data = record_file.read()
record_file.close()
data = ET.XML(data)
data = dictElement(data.getchildren()[0],
'{http://uniprot.org/uniprot}',
number_multiples=True)
if loop_through != []:
data = dictElementLoop(data, loop_through,
'{http://uniprot.org/uniprot}')
return data
def queryUniprot(id, expand=[], regex=True):
"""Query Uniprot with *id* and return a `dict` containing the raw results.
Regular users should use :func:`searchUniprot` instead.
:arg expand: entries through which you want to loop dictElements
until there aren't any elements left
:type expand: list
"""
if not isinstance(id, str):
raise TypeError('id should be a string')
try:
record_file = openURL(
'http://www.uniprot.org/uniprot/{0}.xml'.format(id))
except:
raise ValueError('No Uniprot record found with that id')
data = record_file.read()
record_file.close()
data = XML(data)
data = dictElement(data.getchildren()[0],
'{http://uniprot.org/uniprot}',
number_multiples=True)
for key in data:
value = data[key]
if not key.startswith('dbReference'):
continue
try:
if value.get('type') != 'PDB':
continue
except AttributeError:
continue
pdbid = value.get('id')
refdata = {'PDB': pdbid}
for prop in value:
prop_key = prop.get('type')
prop_val = prop.get('value')
refdata[prop_key] = prop_val
data[key] = refdata
if expand:
keys = []
if regex:
for lt in expand:
lt_re = re.compile(lt)
for key in data:
if lt_re.match(key):
keys.append(key)
else:
keys = expand
data = dictElementLoop(data, keys, '{http://uniprot.org/uniprot}')
return data
def checkPsiBlastParameter(parameter, value):
"""Checks that the value provided for a parameter is in the xml page for that parameter
and raises an error if it isn't.
:arg parameter: parameter name
:type parameter: str
:arg value: value being checked
:type value: any
"""
info_file = urllib2.urlopen(
'http://www.ebi.ac.uk/Tools/services/rest/psiblast/parameterdetails/' +
parameter)
data = info_file.read()
info_file.close()
data = ET.XML(data)
data = dictElement(data)
if data['type'] == 'STRING':
type = str
elif data['type'] == 'INTEGER':
type = int
elif data['type'] == 'DOUBLE':
type = float
if not isinstance(value, type):
raise TypeError(name + ' should be of type ' + \
str(type).split()[1].strip("'>"))
values = []
str_values = []
for element in data['values']:
values.append(type(dictElement(element)['value']))
str_values.append(str(dictElement(element)['value']))
if not value in values:
raise ValueError(parameter + ' should be one of ' + \
', '.join(str_values[:-1]) \
+ ', or ' + str_values[-1])
return
def queryUniprot(id, expand=[], regex=True):
"""Query Uniprot with *id* and return a `dictionary` containing the results
:arg expand: entries through which you want to loop dictElements
until there aren't any elements left
:type expand: list
"""
if not isinstance(id, str):
raise TypeError('id should be a string')
try:
record_file = openURL('http://www.uniprot.org/uniprot/{0}.xml'.format(id))
except:
raise ValueError('No Uniprot record found with that id')
data = record_file.read()
record_file.close()
data = XML(data)
data = dictElement(data.getchildren()[0], '{http://uniprot.org/uniprot}', number_multiples=True)
for key in data:
value = data[key]
if not key.startswith('dbReference'):
continue
try:
if value.get('type') != 'PDB':
continue
except AttributeError:
continue
pdbid = value.get('id')
refdata = {'PDB': pdbid}
for prop in value:
prop_key = prop.get('type')
prop_val = prop.get('value')
refdata[prop_key] = prop_val
data[key] = refdata
if expand:
keys = []
if regex:
for lt in expand:
lt_re = re.compile(lt)
for key in data.keys():
if lt_re.match(key):
keys.append(key)
else:
keys = expand
data = dictElementLoop(data, keys, '{http://uniprot.org/uniprot}')
return data
def checkPsiBlastParameter(parameter, value):
"""Checks that the value provided for a parameter is in the xml page for that parameter
and raises an error if it isn't.
:arg parameter: parameter name
:type parameter: str
:arg value: value being checked
:type value: any
"""
info_file = urllib2.urlopen('http://www.ebi.ac.uk/Tools/services/rest/psiblast/parameterdetails/' + parameter)
data = info_file.read()
info_file.close()
data = ET.XML(data)
data = dictElement(data)
if data['type'] == 'STRING':
type = str
elif data['type'] == 'INTEGER':
type = int
elif data['type'] == 'DOUBLE':
type = float
if not isinstance(value,type):
raise TypeError(name + ' should be of type ' + \
str(type).split()[1].strip("'>"))
values = []
str_values = []
for element in data['values']:
values.append(type(dictElement(element)['value']))
str_values.append(str(dictElement(element)['value']))
if not value in values:
raise ValueError(parameter + ' should be one of ' + \
', '.join(str_values[:-1]) \
+ ', or ' + str_values[-1])
return
def searchPfam(query, **kwargs):
"""Return Pfam search results in a dictionary. Matching Pfam accession
as keys will map to evalue, alignment start and end residue positions.
:arg query: UniProt ID, PDB identifier, protein sequence, or a sequence
file, sequence queries must not contain without gaps and must be at
least 16 characters long
:type query: str
:arg timeout: timeout for blocking connection attempt in seconds, default
is 60
:type timeout: int
*query* can also be a PDB identifier, e.g. ``'1mkp'`` or ``'1mkpA'`` with
chain identifier. UniProt ID of the specified chain, or the first
protein chain will be used for searching the Pfam database."""
prefix = "{http://pfam.xfam.org/}"
query = str(query)
if isfile(query):
from prody.sequence import MSAFile
try:
seq = next(MSAFile(query))
except:
with openFile(query) as inp:
seq = "".join(inp.read().split())
else:
seq = seq[0][1]
if not seq.isalpha():
raise ValueError("could not parse a sequence without gaps from " + query)
else:
seq = "".join(query.split())
import xml.etree.cElementTree as ET
LOGGER.timeit("_pfam")
timeout = int(kwargs.get("timeout", 60))
if len(seq) >= MINSEQLEN:
if not seq.isalpha():
raise ValueError(repr(seq) + " is not a valid sequence")
fseq = ">Seq\n" + seq
parameters = {"hmmdb": "pfam", "seq": fseq}
enc_params = urllib.urlencode(parameters)
request = urllib2.Request("http://hmmer.janelia.org/search/hmmscan", enc_params)
url = urllib2.urlopen(request).geturl() + "?output=xml"
LOGGER.debug('Submitted Pfam search for sequence "{0}...".'.format(seq[:MINSEQLEN]))
xml = openURL(url, timeout=timeout).read()
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError("failed to parse results XML, check URL: " + url)
matches = {}
for child in root[0]:
if child.tag == "hits":
accession = child.get("acc")
pfam_id = accession.split(".")[0]
matches[pfam_id] = {}
matches[pfam_id]["accession"] = accession
matches[pfam_id]["class"] = "Domain"
matches[pfam_id]["id"] = child.get("name")
matches[pfam_id]["locations"] = {}
matches[pfam_id]["locations"]["ali_end"] = child[0].get("alisqto")
matches[pfam_id]["locations"]["ali_start"] = child[0].get("alisqfrom")
matches[pfam_id]["locations"]["bitscore"] = child[0].get("bitscore")
matches[pfam_id]["locations"]["end"] = child[0].get("alisqto")
matches[pfam_id]["locations"]["evalue"] = child.get("evalue")
matches[pfam_id]["locations"]["evidence"] = "hmmer v3.0"
matches[pfam_id]["locations"]["hmm_end"] = child[0].get("alihmmto")
matches[pfam_id]["locations"]["hmm_start"] = child[0].get("alihmmfrom")
matches[pfam_id]["locations"]["significant"] = child[0].get("significant")
matches[pfam_id]["locations"]["start"] = child[0].get("alisqfrom")
matches[pfam_id]["type"] = "Pfam-A"
return matches
else:
if len(seq) <= 5:
idcode = None
from prody import parsePDBHeader
try:
polymers = parsePDBHeader(seq[:4], "polymers")
except Exception as err:
LOGGER.warn("failed to parse header for {0} ({1})".format(seq[:4], str(err)))
else:
chid = seq[4:].upper()
for poly in polymers:
if chid and poly.chid != chid:
continue
for dbref in poly.dbrefs:
if dbref.database != "UniProt":
continue
idcode = dbref.idcode
LOGGER.info(
"UniProt ID code {0} for {1} chain " "{2} will be used.".format(idcode, seq[:4], poly.chid)
)
break
if idcode is not None:
break
if idcode is None:
LOGGER.warn("A UniProt ID code for PDB {0} could not be " "parsed.".format(repr(seq)))
url = "http://pfam.xfam.org/protein/" + seq + "?output=xml"
else:
url = "http://pfam.xfam.org/protein/" + idcode + "?output=xml"
else:
url = "http://pfam.xfam.org/protein/" + seq + "?output=xml"
LOGGER.debug("Retrieving Pfam search results: " + url)
xml = None
while LOGGER.timing("_pfam") < timeout:
try:
xml = openURL(url, timeout=timeout).read()
except Exception:
pass
else:
if xml:
break
if not xml:
raise IOError("Pfam search timed out or failed to parse results " "XML, check URL: " + url)
else:
LOGGER.report("Pfam search completed in %.2fs.", "_pfam")
if xml.find(b"There was a system error on your last request.") > 0:
LOGGER.warn("No Pfam matches found for: " + seq)
return None
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError("failed to parse results XML, check URL: " + url)
if len(seq) >= MINSEQLEN:
try:
xml_matches = root[0][0][0][0]
except IndexError:
raise ValueError("failed to parse results XML, check URL: " + url)
else:
results = dictElement(root[0], prefix)
try:
xml_matches = results["matches"]
except KeyError:
raise ValueError("failed to parse results XML, check URL: " + url)
matches = dict()
for child in xml_matches:
try:
accession = child.attrib["accession"][:7]
except KeyError:
raise ValueError("failed to parse results XML, check URL: " + url)
if not re.search("^P(F|B)[0-9]{5}$", accession):
raise ValueError("{0} does not match pfam accession" " format".format(accession))
match = matches.setdefault(accession, dict(child.items()))
locations = match.setdefault("locations", [])
for loc in child:
locations.append(dict(loc.items()))
if len(seq) < MINSEQLEN:
query = "Query " + repr(query)
else:
query = "Query sequence"
if matches:
LOGGER.info(query + " matched {0} Pfam families.".format(len(matches)))
else:
LOGGER.info(query + " did not match any Pfam families.")
return matches
def __init__(self, results, sequence=None):
"""Instantiate a PDBBlastRecord object instance.
:arg result: psi-blast search results in XML format or an XML file
that contains the results
:type result: str
:arg sequence: query sequence
:type sequence: str
"""
if sequence:
try:
sequence = ''.join(sequence.split())
_ = sequence.isalpha()
except AttributeError:
raise TypeError('sequence must be a string')
else:
if not _:
raise ValueError('not a valid protein sequence')
self._sequence = sequence
tree = ET.fromstring(results)
header = tree.getchildren()[0]
parameters = dictElement(header.getchildren()[2], '{http://www.ebi.ac.uk/schema}')
query_len = int(parameters.items()[0][1].getchildren()[0].items()[0][1])
self._params = np.sum([parameters.items()[0][1].getchildren()[0].items(), \
parameters.items()[1:-2], \
parameters.items()[-2][1].getchildren()[0].items(), \
[(parameters.items()[-1])]])
result = tree.getchildren()[1]
hits = []
for hit in result.getchildren()[0]:
alignments = dictElement(hit.getchildren()[0], '{http://www.ebi.ac.uk/schema}')
data = dictElement(alignments['alignment'], '{http://www.ebi.ac.uk/schema}')
for key in ['gaps', 'score']:
if key in data.keys():
data[key] = int(data[key])
else:
data[key] = 0
data['query-len'] = query_len
for key in ['bits', 'expectation', 'identity']:
data[key] = float(data[key])
p_identity = data['identity']
data['percent_identity'] = p_identity
p_overlap = (100.0 * (len(data['querySeq']) - data['gaps']) /
query_len)
data['percent_coverage'] = p_overlap
pdbch = dict(data)
pdbch['pdb_id'] = hit.items()[0][1][:4]
pdbch['chain_id'] = hit.items()[0][1][-1]
pdbch['description'] = hit.items()[2][1]
hits.append((p_identity, p_overlap, pdbch))
hits.sort(key=lambda hit: hit[0], reverse=True)
self._hits = hits
if sequence and len(sequence) != query_len:
raise ValueError('xml sequence length and the length of the provided '
'sequence do not match')
def __init__(self, xml, sequence=None):
"""Instantiate a PDBlast object instance.
:arg xml: blast search results in XML format or an XML file that
contains the results
:type xml: str
:arg sequence: query sequence
:type sequence: str"""
if sequence:
try:
sequence = ''.join(sequence.split())
_ = sequence.isalpha()
except AttributeError:
raise TypeError('sequence must be a string')
else:
if not _:
raise ValueError('not a valid protein sequence')
self._sequence = sequence
import xml.etree.cElementTree as ET
if len(xml) < 100:
if os.path.isfile(xml):
xml = ET.parse(xml)
root = xml.getroot()
else:
raise ValueError('xml is not a filename and does not look like'
' a valid XML string')
else:
root = ET.XML(xml)
root = dictElement(root, 'BlastOutput_')
if root['db'] != 'swissprot':
raise ValueError('blast search database in xml must be "pdb"')
if root['program'] != 'blastp':
raise ValueError('blast search program in xml must be "blastp"')
self._param = dictElement(root['param'][0], 'Parameters_')
query_len = int(root['query-len'])
if sequence and len(sequence) != query_len:
raise ValueError('query-len and the length of the sequence do not '
'match, xml data may not be for given sequence')
hits = []
for iteration in root['iterations']:
for hit in dictElement(iteration, 'Iteration_')['hits']:
hit = dictElement(hit, 'Hit_')
data = dictElement(hit['hsps'][0], 'Hsp_')
for key in ['align-len', 'gaps', 'hit-frame', 'hit-from',
'hit-to', 'identity', 'positive', 'query-frame',
'query-from', 'query-to']:
data[key] = int(data[key])
data['query-len'] = query_len
for key in ['evalue', 'bit-score', 'score']:
data[key] = float(data[key])
p_identity = 100.0 * data['identity'] / (data['query-to'] -
data['query-from'] + 1)
data['percent_identity'] = p_identity
p_overlap = (100.0 * (data['align-len'] - data['gaps']) /
query_len)
data['percent_coverage'] = p_overlap
data['percent_overlap'] = p_overlap
for item in (hit['id'] + ' ' + hit['def']).split('>gi'):
#>gi|1633462|pdb|4AKE|A Chain A, Adenylate Kinase
# __________TITLE__________
head, title = item.split(None, 1)
head = head.split('|')
seqInfo = dict(data)
accession = head[-2].split(".")[0]
protName = head[-1].split("_")[0]
species = head[-1].split("_")[1]
seqInfo['accession'] = accession
seqInfo['protName'] = protName
seqInfo['species'] = species
hits.append((p_identity, p_overlap, seqInfo))
hits.sort(key=lambda hit: hit[0], reverse=True)
self._hits = hits
def searchPfam(query, **kwargs):
"""Return Pfam search results in a dictionary. Matching Pfam accession
as keys will map to evalue, alignment start and end residue positions.
:arg query: UniProt ID, PDB identifier, protein sequence, or a sequence
file, sequence queries must not contain without gaps and must be at
least 16 characters long
:type query: str
:arg timeout: timeout for blocking connection attempt in seconds, default
is 60
:type timeout: int
*query* can also be a PDB identifier, e.g. ``'1mkp'`` or ``'1mkpA'`` with
chain identifier. UniProt ID of the specified chain, or the first
protein chain will be used for searching the Pfam database."""
prefix = '{http://pfam.xfam.org/}'
query = str(query)
if isfile(query):
from prody.sequence import MSAFile
try:
seq = next(MSAFile(query))
except:
with openFile(query) as inp:
seq = ''.join(inp.read().split())
else:
seq = seq[0][1]
if not seq.isalpha():
raise ValueError('could not parse a sequence without gaps from ' +
query)
else:
seq = ''.join(query.split())
import xml.etree.cElementTree as ET
LOGGER.timeit('_pfam')
timeout = int(kwargs.get('timeout', 60))
if len(seq) >= MINSEQLEN:
if not seq.isalpha():
raise ValueError(repr(seq) + ' is not a valid sequence')
fseq = '>Seq\n' + seq
parameters = { 'hmmdb' : 'pfam', 'seq': fseq }
enc_params = urllib.urlencode(parameters)
request = urllib2.Request('http://hmmer.janelia.org/search/hmmscan', enc_params)
url = ( urllib2.urlopen(request).geturl() + '?output=xml')
LOGGER.debug('Submitted Pfam search for sequence "{0}...".'
.format(seq[:MINSEQLEN]))
xml = openURL(url, timeout=timeout).read()
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
matches = {}
for child in root[0]:
if child.tag == 'hits':
accession = child.get('acc')
pfam_id = accession.split('.')[0]
matches[pfam_id]={}
matches[pfam_id]['accession']=accession
matches[pfam_id]['class']='Domain'
matches[pfam_id]['id']=child.get('name')
matches[pfam_id]['locations']={}
matches[pfam_id]['locations']['ali_end']=child[0].get('alisqto')
matches[pfam_id]['locations']['ali_start']=child[0].get('alisqfrom')
matches[pfam_id]['locations']['bitscore']=child[0].get('bitscore')
matches[pfam_id]['locations']['end']=child[0].get('alisqto')
matches[pfam_id]['locations']['evalue']=child.get('evalue')
matches[pfam_id]['locations']['evidence']='hmmer v3.0'
matches[pfam_id]['locations']['hmm_end']=child[0].get('alihmmto')
matches[pfam_id]['locations']['hmm_start']=child[0].get('alihmmfrom')
matches[pfam_id]['locations']['significant']=child[0].get('significant')
matches[pfam_id]['locations']['start']=child[0].get('alisqfrom')
matches[pfam_id]['type']='Pfam-A'
return matches
else:
if len(seq) <= 5:
idcode = None
from prody import parsePDBHeader
try:
polymers = parsePDBHeader(seq[:4], 'polymers')
except Exception as err:
LOGGER.warn('failed to parse header for {0} ({1})'
.format(seq[:4], str(err)))
else:
chid = seq[4:].upper()
for poly in polymers:
if chid and poly.chid != chid:
continue
for dbref in poly.dbrefs:
if dbref.database != 'UniProt':
continue
idcode = dbref.idcode
LOGGER.info('UniProt ID code {0} for {1} chain '
'{2} will be used.'
.format(idcode, seq[:4], poly.chid))
break
if idcode is not None:
break
if idcode is None:
LOGGER.warn('A UniProt ID code for PDB {0} could not be '
'parsed.'.format(repr(seq)))
url = 'http://pfam.xfam.org/protein/' + seq + '?output=xml'
else:
url = ('http://pfam.xfam.org/protein/' +
idcode + '?output=xml')
else:
url = 'http://pfam.xfam.org/protein/' + seq + '?output=xml'
LOGGER.debug('Retrieving Pfam search results: ' + url)
xml = None
while LOGGER.timing('_pfam') < timeout:
try:
xml = openURL(url, timeout=timeout).read()
except Exception:
pass
else:
if xml:
break
if not xml:
raise IOError('Pfam search timed out or failed to parse results '
'XML, check URL: ' + url)
else:
LOGGER.report('Pfam search completed in %.2fs.', '_pfam')
if xml.find(b'There was a system error on your last request.') > 0:
LOGGER.warn('No Pfam matches found for: ' + seq)
return None
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
if len(seq) >= MINSEQLEN:
try:
xml_matches = root[0][0][0][0]
except IndexError:
raise ValueError('failed to parse results XML, check URL: ' + url)
else:
results = dictElement(root[0], prefix)
try:
xml_matches = results['matches']
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
matches = dict()
for child in xml_matches:
try:
accession = child.attrib['accession'][:7]
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
if not re.search('^P(F|B)[0-9]{5}$', accession):
raise ValueError('{0} does not match pfam accession'
' format'.format(accession))
match = matches.setdefault(accession, dict(child.items()))
locations = match.setdefault('locations', [])
for loc in child:
locations.append(dict(loc.items()))
if len(seq) < MINSEQLEN:
query = 'Query ' + repr(query)
else:
query = 'Query sequence'
if matches:
LOGGER.info(query + ' matched {0} Pfam families.'.format(len(matches)))
else:
LOGGER.info(query + ' did not match any Pfam families.')
return matches
def searchPfam(query, **kwargs):
"""Returns Pfam search results in a dictionary. Matching Pfam accession
as keys will map to evalue, alignment start and end residue positions.
:arg query: UniProt ID, PDB identifier, a protein sequence, or a sequence
file. Sequence queries must not contain without gaps and must be at
least 16 characters long
:type query: str
:arg timeout: timeout for blocking connection attempt in seconds, default
is 60
:type timeout: int
*query* can also be a PDB identifier, e.g. ``'1mkp'`` or ``'1mkpA'`` with
chain identifier. UniProt ID of the specified chain, or the first
protein chain will be used for searching the Pfam database."""
if isfile(query):
from prody.sequence import MSAFile
try:
seq = next(MSAFile(query))
except:
with openFile(query) as inp:
seq = ''.join(inp.read().split())
else:
seq = seq[0][1]
if not seq.isalpha():
raise ValueError('could not parse a sequence without gaps from ' +
query)
else:
seq = ''.join(query.split())
import xml.etree.cElementTree as ET
LOGGER.timeit('_pfam')
timeout = int(kwargs.get('timeout', 60))
if len(seq) >= MINSEQLEN:
if not seq.isalpha():
raise ValueError(repr(seq) + ' is not a valid sequence')
fseq = '>Seq\n' + seq
parameters = { 'hmmdb' : 'pfam', 'seq': fseq }
enc_params = urllib.urlencode(parameters).encode('utf-8')
request = urllib2.Request('https://www.ebi.ac.uk/Tools/hmmer/search/hmmscan', enc_params)
results_url = urllib2.urlopen(request).geturl()
#res_params = { 'output' : 'xml' }
res_params = { 'format' : 'tsv' }
enc_res_params = urllib.urlencode(res_params)
#modified_res_url = results_url + '?' + enc_res_params
modified_res_url = results_url.replace('results','download') + '?' + enc_res_params
result_request = urllib2.Request(modified_res_url)
# url = ( urllib2.urlopen(request).geturl() + '?output=xml')
LOGGER.debug('Submitted Pfam search for sequence "{0}...".'
.format(seq[:MINSEQLEN]))
#xml = urllib2.urlopen(result_request).read()
tsv = urllib2.urlopen(result_request).read()
# openURL(url, timeout=timeout).read()
# try:
# root = ET.XML(xml)
# except Exception as err:
# raise ValueError('failed to parse results XML, check URL: ' + modified_res_url)
matches = {}
#for child in root[0]:
#if child.tag == 'hits':
# accession = child.get('acc')
# pfam_id = accession.split('.')[0]
# matches[pfam_id]={}
# matches[pfam_id]['accession']=accession
# matches[pfam_id]['class']='Domain'
# matches[pfam_id]['id']=child.get('name')
# matches[pfam_id]['locations']={}
# matches[pfam_id]['locations']['ali_end']=child[0].get('alisqto')
# matches[pfam_id]['locations']['ali_start']=child[0].get('alisqfrom')
# matches[pfam_id]['locations']['bitscore']=child[0].get('bitscore')
# matches[pfam_id]['locations']['end']=child[0].get('alisqto')
# matches[pfam_id]['locations']['evalue']=child.get('evalue')
# matches[pfam_id]['locations']['evidence']='hmmer v3.0'
# matches[pfam_id]['locations']['hmm_end']=child[0].get('alihmmto')
# matches[pfam_id]['locations']['hmm_start']=child[0].get('alihmmfrom')
# matches[pfam_id]['locations']['significant']=child[0].get('significant')
# matches[pfam_id]['locations']['start']=child[0].get('alisqfrom')
# matches[pfam_id]['type']='Pfam-A'
# return matches
lines = tsv.split('\n')
keys = lines[0].split('\t')
root = {}
for i, line in enumerate(lines[1:-1]):
root[i] = {}
for j, key in enumerate(keys):
root[i][key] = line.split('\t')[j]
for child in root.values():
accession = child['Family Accession']
pfam_id = accession.split('.')[0]
matches[pfam_id]={}
matches[pfam_id]['accession'] = accession
matches[pfam_id]['class'] = 'Domain'
matches[pfam_id]['id'] = child['Family id']
matches[pfam_id]['locations'] = {}
matches[pfam_id]['locations']['ali_end'] = child['Ali. End']
matches[pfam_id]['locations']['ali_start'] = child['Ali. Start']
matches[pfam_id]['locations']['bitscore'] = child['Bit Score']
matches[pfam_id]['locations']['end'] = child['Env. End']
matches[pfam_id]['locations']['cond_evalue'] = child['Cond. E-value']
matches[pfam_id]['locations']['ind_evalue'] = child['Ind. E-value']
matches[pfam_id]['locations']['evidence'] = 'hmmer v3.0'
matches[pfam_id]['locations']['hmm_end'] = child['Model End']
matches[pfam_id]['locations']['hmm_start'] = child['Model Start']
#matches[pfam_id]['locations']['significant'] = child['significant']
matches[pfam_id]['locations']['start'] = child['Env. Start']
matches[pfam_id]['type'] = 'Pfam-A'
return matches
else:
if len(seq) <= 5:
idcode = None
from prody import parsePDBHeader
try:
polymers = parsePDBHeader(seq[:4], 'polymers')
except Exception as err:
LOGGER.warn('failed to parse header for {0} ({1})'
.format(seq[:4], str(err)))
else:
chid = seq[4:].upper()
for poly in polymers:
if chid and poly.chid != chid:
continue
for dbref in poly.dbrefs:
if dbref.database != 'UniProt':
continue
idcode = dbref.idcode
accession = dbref.accession
LOGGER.info('UniProt ID code {0} for {1} chain '
'{2} will be used.'
.format(idcode, seq[:4], poly.chid))
break
if idcode is not None:
break
if idcode is None:
LOGGER.warn('A UniProt ID code for PDB {0} could not be '
'parsed.'.format(repr(seq)))
url = prefix + 'protein/' + seq + '?output=xml'
else:
url = prefix + 'protein/' + idcode + '?output=xml'
else:
url = prefix + 'protein/' + seq + '?output=xml'
LOGGER.debug('Retrieving Pfam search results: ' + url)
xml = None
while LOGGER.timing('_pfam') < timeout:
try:
xml = openURL(url, timeout=timeout).read()
except Exception:
pass
else:
if xml not in ['PEND','RUN']:
break
if not xml:
raise IOError('Pfam search timed out or failed to parse results '
'XML, check URL: ' + url)
else:
LOGGER.report('Pfam search completed in %.2fs.', '_pfam')
if xml.find(b'There was a system error on your last request.') > 0:
LOGGER.warn('No Pfam matches found for: ' + seq)
return None
elif xml.find(b'No valid UniProt accession or ID') > 0:
try:
url = prefix + 'protein/' + accession + '?output=xml'
xml = openURL(url, timeout=timeout).read()
except:
try:
ag = parsePDB(seq, subset='ca')
ag_seq = ag.getSequence()
return searchPfam(ag_seq)
except:
raise ValueError('No valid UniProt accession or ID for: ' + seq)
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
if len(seq) >= MINSEQLEN:
try:
xml_matches = root[0][0][0][0]
except IndexError:
raise ValueError('failed to parse results XML, check URL: ' + url)
else:
key = '{' + prefix + '}'
results = dictElement(root[0], key)
try:
xml_matches = results['matches']
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
matches = dict()
for child in xml_matches:
try:
accession = child.attrib['accession'][:7]
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
if not re.search('^P(F|B)[0-9]{5}$', accession):
raise ValueError('{0} does not match pfam accession'
' format'.format(accession))
match = matches.setdefault(accession, dict(child.items()))
locations = match.setdefault('locations', [])
for loc in child:
locations.append(dict(loc.items()))
if len(seq) < MINSEQLEN:
query = 'Query ' + repr(query)
else:
query = 'Query sequence'
if matches:
LOGGER.info(query + ' matched {0} Pfam families.'.format(len(matches)))
else:
LOGGER.info(query + ' did not match any Pfam families.')
return matches
def searchPfam(query, **kwargs):
"""Returns Pfam search results in a dictionary. Matching Pfam accession
as keys will map to evalue, alignment start and end residue positions.
:arg query: UniProt ID, PDB identifier, a protein sequence, or a sequence
file. Sequence queries must not contain without gaps and must be at
least 16 characters long
:type query: str
:arg timeout: timeout for blocking connection attempt in seconds, default
is 60
:type timeout: int
*query* can also be a PDB identifier, e.g. ``'1mkp'`` or ``'1mkpA'`` with
chain identifier. UniProt ID of the specified chain, or the first
protein chain will be used for searching the Pfam database."""
if isfile(query):
from prody.sequence import MSAFile
try:
seq = next(MSAFile(query))
except:
with openFile(query) as inp:
seq = ''.join(inp.read().split())
else:
seq = seq[0][1]
if not seq.isalpha():
raise ValueError('could not parse a sequence without gaps from ' +
query)
else:
seq = ''.join(query.split())
import xml.etree.cElementTree as ET
LOGGER.timeit('_pfam')
timeout = int(kwargs.get('timeout', 60))
if len(seq) >= MINSEQLEN:
if not seq.isalpha():
raise ValueError(repr(seq) + ' is not a valid sequence')
fseq = '>Seq\n' + seq
parameters = {'hmmdb': 'pfam', 'seq': fseq}
enc_params = urllib.urlencode(parameters).encode('utf-8')
request = urllib2.Request(
'https://www.ebi.ac.uk/Tools/hmmer/search/hmmscan', enc_params)
results_url = urllib2.urlopen(request).geturl()
#res_params = { 'output' : 'xml' }
res_params = {'format': 'tsv'}
enc_res_params = urllib.urlencode(res_params)
#modified_res_url = results_url + '?' + enc_res_params
modified_res_url = results_url.replace(
'results', 'download') + '?' + enc_res_params
result_request = urllib2.Request(modified_res_url)
# url = ( urllib2.urlopen(request).geturl() + '?output=xml')
LOGGER.debug('Submitted Pfam search for sequence "{0}...".'.format(
seq[:MINSEQLEN]))
try:
#xml = urllib2.urlopen(result_request).read()
tsv = urllib2.urlopen(result_request).read()
# openURL(url, timeout=timeout).read()
except:
raise ValueError('No matching Pfam domains were found.')
# try:
# root = ET.XML(xml)
# except Exception as err:
# raise ValueError('failed to parse results XML, check URL: ' + modified_res_url)
matches = {}
#for child in root[0]:
#if child.tag == 'hits':
# accession = child.get('acc')
# pfam_id = accession.split('.')[0]
# matches[pfam_id]={}
# matches[pfam_id]['accession']=accession
# matches[pfam_id]['class']='Domain'
# matches[pfam_id]['id']=child.get('name')
# matches[pfam_id]['locations']={}
# matches[pfam_id]['locations']['ali_end']=child[0].get('alisqto')
# matches[pfam_id]['locations']['ali_start']=child[0].get('alisqfrom')
# matches[pfam_id]['locations']['bitscore']=child[0].get('bitscore')
# matches[pfam_id]['locations']['end']=child[0].get('alisqto')
# matches[pfam_id]['locations']['evalue']=child.get('evalue')
# matches[pfam_id]['locations']['evidence']='hmmer v3.0'
# matches[pfam_id]['locations']['hmm_end']=child[0].get('alihmmto')
# matches[pfam_id]['locations']['hmm_start']=child[0].get('alihmmfrom')
# matches[pfam_id]['locations']['significant']=child[0].get('significant')
# matches[pfam_id]['locations']['start']=child[0].get('alisqfrom')
# matches[pfam_id]['type']='Pfam-A'
# return matches
if PY3K:
tsv = tsv.decode()
lines = tsv.split('\n')
keys = lines[0].split('\t')
root = {}
for i, line in enumerate(lines[1:-1]):
root[i] = {}
for j, key in enumerate(keys):
root[i][key] = line.split('\t')[j]
for child in root.values():
accession = child['Family Accession']
pfam_id = accession.split('.')[0]
matches[pfam_id] = {}
matches[pfam_id]['accession'] = accession
matches[pfam_id]['class'] = 'Domain'
matches[pfam_id]['id'] = child['Family id']
matches[pfam_id]['locations'] = {}
matches[pfam_id]['locations']['ali_end'] = child['Ali. End']
matches[pfam_id]['locations']['ali_start'] = child['Ali. Start']
matches[pfam_id]['locations']['bitscore'] = child['Bit Score']
matches[pfam_id]['locations']['end'] = child['Env. End']
matches[pfam_id]['locations']['cond_evalue'] = child[
'Cond. E-value']
matches[pfam_id]['locations']['ind_evalue'] = child['Ind. E-value']
matches[pfam_id]['locations']['evidence'] = 'hmmer v3.0'
matches[pfam_id]['locations']['hmm_end'] = child['Model End']
matches[pfam_id]['locations']['hmm_start'] = child['Model Start']
#matches[pfam_id]['locations']['significant'] = child['significant']
matches[pfam_id]['locations']['start'] = child['Env. Start']
matches[pfam_id]['type'] = 'Pfam-A'
return matches
else:
if len(seq) <= 5:
idcode = None
from prody import parsePDBHeader
try:
polymers = parsePDBHeader(seq[:4], 'polymers')
except Exception as err:
LOGGER.warn('failed to parse header for {0} ({1})'.format(
seq[:4], str(err)))
else:
chid = seq[4:].upper()
for poly in polymers:
if chid and poly.chid != chid:
continue
for dbref in poly.dbrefs:
if dbref.database != 'UniProt':
continue
idcode = dbref.idcode
accession = dbref.accession
LOGGER.info('UniProt ID code {0} for {1} chain '
'{2} will be used.'.format(
idcode, seq[:4], poly.chid))
break
if idcode is not None:
break
if idcode is None:
LOGGER.warn('A UniProt ID code for PDB {0} could not be '
'parsed.'.format(repr(seq)))
url = prefix + 'protein/' + seq + '?output=xml'
else:
url = prefix + 'protein/' + idcode + '?output=xml'
else:
url = prefix + 'protein/' + seq + '?output=xml'
LOGGER.debug('Retrieving Pfam search results: ' + url)
xml = None
while LOGGER.timing('_pfam') < timeout:
try:
xml = openURL(url, timeout=timeout).read()
except Exception:
pass
else:
if xml not in ['PEND', 'RUN']:
break
if not xml:
raise IOError('Pfam search timed out or failed to parse results '
'XML, check URL: ' + url)
else:
LOGGER.report('Pfam search completed in %.2fs.', '_pfam')
if xml.find(b'There was a system error on your last request.') > 0:
LOGGER.warn('No Pfam matches found for: ' + seq)
return None
elif xml.find(b'No valid UniProt accession or ID') > 0:
try:
url = prefix + 'protein/' + accession + '?output=xml'
xml = openURL(url, timeout=timeout).read()
except:
try:
ag = parsePDB(seq, subset='ca')
ag_seq = ag.getSequence()
return searchPfam(ag_seq)
except:
raise ValueError('No valid UniProt accession or ID for: ' +
seq)
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
if len(seq) >= MINSEQLEN:
try:
xml_matches = root[0][0][0][0]
except IndexError:
raise ValueError('failed to parse results XML, check URL: ' + url)
else:
key = '{' + prefix + '}'
results = dictElement(root[0], key)
try:
xml_matches = results['matches']
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
matches = dict()
for child in xml_matches:
try:
accession = child.attrib['accession'][:7]
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
if not re.search('^P(F|B)[0-9]{5}$', accession):
raise ValueError('{0} does not match pfam accession'
' format'.format(accession))
match = matches.setdefault(accession, dict(child.items()))
locations = match.setdefault('locations', [])
for loc in child:
locations.append(dict(loc.items()))
if len(seq) < MINSEQLEN:
query = 'Query ' + repr(query)
else:
query = 'Query sequence'
if matches:
LOGGER.info(query + ' matched {0} Pfam families.'.format(len(matches)))
else:
LOGGER.info(query + ' did not match any Pfam families.')
return matches
def searchPfam(query, search_b=False, skip_a=False, **kwargs):
"""Return Pfam search results in a dictionary. Matching Pfam accession
as keys will map to evalue, alignment start and end residue positions.
:arg query: UniProt ID, PDB identifier, protein sequence, or a sequence
file, sequence queries must not contain without gaps and must be at
least 16 characters long
:type query: str
:arg search_b: search Pfam-B families when **True**
:type search_b: bool
:arg skip_a: do not search Pfam-A families when **True**
:type skip_a: bool
:arg ga: use gathering threshold when **True**
:type ga: bool
:arg evalue: user specified e-value cutoff, must be smaller than 10.0
:type evalue: float
:arg timeout: timeout for blocking connection attempt in seconds, default
is 60
:type timeout: int
*query* can also be a PDB identifier, e.g. ``'1mkp'`` or ``'1mkpA'`` with
chain identifier. UniProt ID of the specified chain, or the first
protein chain will be used for searching the Pfam database."""
prefix = '{http://pfam.sanger.ac.uk/}'
query = str(query)
if isfile(query):
from prody.sequence import MSAFile
try:
seq = next(MSAFile(query))
except:
with openFile(query) as inp:
seq = ''.join(inp.read().split())
else:
seq = seq[0][1]
if not seq.isalpha():
raise ValueError('could not parse a sequence without gaps from ' +
query)
else:
seq = ''.join(query.split())
import xml.etree.cElementTree as ET
LOGGER.timeit('_pfam')
timeout = int(kwargs.get('timeout', 60))
if len(seq) >= MINSEQLEN:
if not seq.isalpha():
raise ValueError(repr(seq) + ' is not a valid sequence')
urlextension = ''
if kwargs:
ga = int(kwargs.get('ga', 1))
if not (ga == 1 or ga == 0):
raise ValueError('ga must be either 0 or 1')
evalue = kwargs.get('evalue', None)
if evalue:
if not float(evalue) <= 10.0:
raise ValueError('evalue must be a valid float < 10.0')
urlextension = urlextension + '&evalue=' + str(evalue)
else:
urlextension = urlextension + '&ga=' + str(ga)
search_b = int(bool(search_b))
skip_a = int(bool(skip_a))
if skip_a == 1:
search_b = 1
urlextension = urlextension + '&searchBs=' + str(search_b)
urlextension = urlextension + '&skipAs='******'http://pfam.sanger.ac.uk/search/sequence?seq=' + str(seq) +
urlextension + '&output=xml')
LOGGER.debug('Submitted Pfam search for sequence "{0}...".'
.format(seq[:MINSEQLEN]))
xml = openURL(url, timeout=timeout).read()
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
try:
url = dictElement(root[0], prefix)['result_url']
except (IndexError, KeyError):
raise ValueError('failed to parse results XML, check URL: ' + url)
else:
if len(seq) <= 5:
idcode = None
from prody import parsePDBHeader
try:
polymers = parsePDBHeader(seq[:4], 'polymers')
except Exception as err:
LOGGER.warn('failed to parse header for {0} ({1})'
.format(seq[:4], str(err)))
else:
chid = seq[4:].upper()
for poly in polymers:
if chid and poly.chid != chid:
continue
for dbref in poly.dbrefs:
if dbref.database != 'UniProt':
continue
idcode = dbref.idcode
LOGGER.info('UniProt ID code {0} for {1} chain '
'{2} will be used.'
.format(idcode, seq[:4], poly.chid))
break
if idcode is not None:
break
if idcode is None:
LOGGER.warn('A UniProt ID code for PDB {0} could not be '
'parsed.'.format(repr(seq)))
url = 'http://pfam.sanger.ac.uk/protein/' + seq + '?output=xml'
else:
url = ('http://pfam.sanger.ac.uk/protein/' +
idcode + '?output=xml')
else:
url = 'http://pfam.sanger.ac.uk/protein/' + seq + '?output=xml'
LOGGER.debug('Retrieving Pfam search results: ' + url)
xml = None
while LOGGER.timing('_pfam') < timeout:
try:
xml = openURL(url, timeout=timeout).read()
except Exception:
pass
#else:
# if xml:
# break
if not xml:
raise IOError('Pfam search timed out or failed to parse results '
'XML, check URL: ' + url)
else:
LOGGER.report('Pfam search completed in %.2fs.', '_pfam')
if xml.find(b'There was a system error on your last request.') > 0:
LOGGER.warn('No Pfam matches found for: ' + seq)
return None
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
if len(seq) >= MINSEQLEN:
try:
xml_matches = root[0][0][0][0]
except IndexError:
raise ValueError('failed to parse results XML, check URL: ' + url)
else:
results = dictElement(root[0], prefix)
try:
xml_matches = results['matches']
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
matches = dict()
for child in xml_matches:
try:
accession = child.attrib['accession'][:7]
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
if not re.search('^P(F|B)[0-9]{5}$', accession):
raise ValueError('{0} does not match pfam accession'
' format'.format(accession))
match = matches.setdefault(accession, dict(child.items()))
locations = match.setdefault('locations', [])
for loc in child:
locations.append(dict(loc.items()))
if len(seq) < MINSEQLEN:
query = 'Query ' + repr(query)
else:
query = 'Query sequence'
if matches:
LOGGER.info(query + ' matched {0} Pfam families.'.format(len(matches)))
else:
LOGGER.info(query + ' did not match any Pfam families.')
return matches
def __init__(self, xml, sequence=None):
"""Instantiate a PDBlast object instance.
:arg xml: blast search results in XML format or an XML file that
contains the results
:type xml: str
:arg sequence: query sequence
:type sequence: str"""
if sequence:
try:
sequence = ''.join(sequence.split())
_ = sequence.isalpha()
except AttributeError:
raise TypeError('sequence must be a string')
else:
if not _:
raise ValueError('not a valid protein sequence')
self._sequence = sequence
import xml.etree.cElementTree as ET
if len(xml) < 100:
if os.path.isfile(xml):
xml = ET.parse(xml)
root = xml.getroot()
else:
raise ValueError('xml is not a filename and does not look like'
' a valid XML string')
else:
root = ET.XML(xml)
root = dictElement(root, 'BlastOutput_')
if root['db'] != 'swissprot':
raise ValueError('blast search database in xml must be "pdb"')
if root['program'] != 'blastp':
raise ValueError('blast search program in xml must be "blastp"')
self._param = dictElement(root['param'][0], 'Parameters_')
query_len = int(root['query-len'])
if sequence and len(sequence) != query_len:
raise ValueError('query-len and the length of the sequence do not '
'match, xml data may not be for given sequence')
hits = []
for iteration in root['iterations']:
for hit in dictElement(iteration, 'Iteration_')['hits']:
hit = dictElement(hit, 'Hit_')
data = dictElement(hit['hsps'][0], 'Hsp_')
for key in ['align-len', 'gaps', 'hit-frame', 'hit-from',
'hit-to', 'identity', 'positive', 'query-frame',
'query-from', 'query-to']:
data[key] = int(data[key])
data['query-len'] = query_len
for key in ['evalue', 'bit-score', 'score']:
data[key] = float(data[key])
p_identity = 100.0 * data['identity'] / (data['query-to'] -
data['query-from'] + 1)
data['percent_identity'] = p_identity
p_overlap = (100.0 * (data['align-len'] - data['gaps']) /
query_len)
data['percent_coverage'] = p_overlap
data['percent_overlap'] = p_overlap
for item in (hit['id'] + ' ' + hit['def']).split('>gi'):
#>gi|1633462|pdb|4AKE|A Chain A, Adenylate Kinase
# __________TITLE__________
head, title = item.split(None, 1)
head = head.split('|')
seqInfo = dict(data)
accession = head[-2].split(".")[0]
protName = head[-1].split("_")[0]
species = head[-1].split("_")[1]
seqInfo['accession'] = accession
seqInfo['protName'] = protName
seqInfo['species'] = species
hits.append((p_identity, p_overlap, seqInfo))
hits.sort(key=lambda hit: hit[0], reverse=True)
self._hits = hits
def searchPfam(query, **kwargs):
"""Return Pfam search results in a dictionary. Matching Pfam accession
as keys will map to evalue, alignment start and end residue positions.
:arg query: UniProt ID, PDB identifier, protein sequence, or a sequence
file, sequence queries must not contain without gaps and must be at
least 16 characters long
:type query: str
:arg timeout: timeout for blocking connection attempt in seconds, default
is 60
:type timeout: int
*query* can also be a PDB identifier, e.g. ``'1mkp'`` or ``'1mkpA'`` with
chain identifier. UniProt ID of the specified chain, or the first
protein chain will be used for searching the Pfam database."""
prefix = '{http://pfam.xfam.org/}'
query = str(query)
if isfile(query):
from prody.sequence import MSAFile
try:
seq = next(MSAFile(query))
except:
with openFile(query) as inp:
seq = ''.join(inp.read().split())
else:
seq = seq[0][1]
if not seq.isalpha():
raise ValueError('could not parse a sequence without gaps from ' +
query)
else:
seq = ''.join(query.split())
import xml.etree.cElementTree as ET
LOGGER.timeit('_pfam')
timeout = int(kwargs.get('timeout', 60))
if len(seq) >= MINSEQLEN:
if not seq.isalpha():
raise ValueError(repr(seq) + ' is not a valid sequence')
fseq = '>Seq\n' + seq
parameters = { 'hmmdb' : 'pfam', 'seq': fseq }
enc_params = urllib.urlencode(parameters)
request = urllib.request.Request('http://hmmer.janelia.org/search/hmmscan', enc_params)
url = ( urllib.request.urlopen(request).geturl() + '?output=xml')
LOGGER.debug('Submitted Pfam search for sequence "{0}...".'
.format(seq[:MINSEQLEN]))
xml = openURL(url, timeout=timeout).read()
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
matches = {}
for child in root[0]:
if child.tag == 'hits':
accession = child.get('acc')
pfam_id = accession.split('.')[0]
matches[pfam_id]={}
matches[pfam_id]['accession']=accession
matches[pfam_id]['class']='Domain'
matches[pfam_id]['id']=child.get('name')
matches[pfam_id]['locations']={}
matches[pfam_id]['locations']['ali_end']=child[0].get('alisqto')
matches[pfam_id]['locations']['ali_start']=child[0].get('alisqfrom')
matches[pfam_id]['locations']['bitscore']=child[0].get('bitscore')
matches[pfam_id]['locations']['end']=child[0].get('alisqto')
matches[pfam_id]['locations']['evalue']=child.get('evalue')
matches[pfam_id]['locations']['evidence']='hmmer v3.0'
matches[pfam_id]['locations']['hmm_end']=child[0].get('alihmmto')
matches[pfam_id]['locations']['hmm_start']=child[0].get('alihmmfrom')
matches[pfam_id]['locations']['significant']=child[0].get('significant')
matches[pfam_id]['locations']['start']=child[0].get('alisqfrom')
matches[pfam_id]['type']='Pfam-A'
return matches
else:
if len(seq) <= 5:
idcode = None
from prody import parsePDBHeader
try:
polymers = parsePDBHeader(seq[:4], 'polymers')
except Exception as err:
LOGGER.warn('failed to parse header for {0} ({1})'
.format(seq[:4], str(err)))
else:
chid = seq[4:].upper()
for poly in polymers:
if chid and poly.chid != chid:
continue
for dbref in poly.dbrefs:
if dbref.database != 'UniProt':
continue
idcode = dbref.idcode
LOGGER.info('UniProt ID code {0} for {1} chain '
'{2} will be used.'
.format(idcode, seq[:4], poly.chid))
break
if idcode is not None:
break
if idcode is None:
LOGGER.warn('A UniProt ID code for PDB {0} could not be '
'parsed.'.format(repr(seq)))
url = 'http://pfam.xfam.org/protein/' + seq + '?output=xml'
else:
url = ('http://pfam.xfam.org/protein/' +
idcode + '?output=xml')
else:
url = 'http://pfam.xfam.org/protein/' + seq + '?output=xml'
LOGGER.debug('Retrieving Pfam search results: ' + url)
xml = None
while LOGGER.timing('_pfam') < timeout:
try:
xml = openURL(url, timeout=timeout).read()
except Exception:
pass
else:
if xml:
break
if not xml:
raise IOError('Pfam search timed out or failed to parse results '
'XML, check URL: ' + url)
else:
LOGGER.report('Pfam search completed in %.2fs.', '_pfam')
if xml.find(b'There was a system error on your last request.') > 0:
LOGGER.warn('No Pfam matches found for: ' + seq)
return None
try:
root = ET.XML(xml)
except Exception as err:
raise ValueError('failed to parse results XML, check URL: ' + url)
if len(seq) >= MINSEQLEN:
try:
xml_matches = root[0][0][0][0]
except IndexError:
raise ValueError('failed to parse results XML, check URL: ' + url)
else:
results = dictElement(root[0], prefix)
try:
xml_matches = results['matches']
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
matches = dict()
for child in xml_matches:
try:
accession = child.attrib['accession'][:7]
except KeyError:
raise ValueError('failed to parse results XML, check URL: ' + url)
if not re.search('^P(F|B)[0-9]{5}$', accession):
raise ValueError('{0} does not match pfam accession'
' format'.format(accession))
match = matches.setdefault(accession, dict(child.items()))
locations = match.setdefault('locations', [])
for loc in child:
locations.append(dict(loc.items()))
if len(seq) < MINSEQLEN:
query = 'Query ' + repr(query)
else:
query = 'Query sequence'
if matches:
LOGGER.info(query + ' matched {0} Pfam families.'.format(len(matches)))
else:
LOGGER.info(query + ' did not match any Pfam families.')
return matches
def __init__(self, xml, sequence=None):
"""Instantiate a PDBlast object instance.
:arg xml: blast search results in XML format or an XML file that
contains the results
:type xml: str
:arg sequence: query sequence
:type sequence: str"""
if sequence:
try:
sequence = "".join(sequence.split())
_ = sequence.isalpha()
except AttributeError:
raise TypeError("sequence must be a string")
else:
if not _:
raise ValueError("not a valid protein sequence")
self._sequence = sequence
import xml.etree.cElementTree as ET
if len(xml) < 100:
if os.path.isfile(xml):
xml = ET.parse(xml)
root = xml.getroot()
else:
raise ValueError("xml is not a filename and does not look like" " a valid XML string")
else:
root = ET.XML(xml)
root = dictElement(root, "BlastOutput_")
if root["db"] != "pdb":
raise ValueError('blast search database in xml must be "pdb"')
if root["program"] != "blastp":
raise ValueError('blast search program in xml must be "blastp"')
self._param = dictElement(root["param"][0], "Parameters_")
query_len = int(root["query-len"])
if sequence and len(sequence) != query_len:
raise ValueError(
"query-len and the length of the sequence do not " "match, xml data may not be for given sequence"
)
hits = []
for iteration in root["iterations"]:
for hit in dictElement(iteration, "Iteration_")["hits"]:
hit = dictElement(hit, "Hit_")
data = dictElement(hit["hsps"][0], "Hsp_")
for key in [
"align-len",
"gaps",
"hit-frame",
"hit-from",
"hit-to",
"identity",
"positive",
"query-frame",
"query-from",
"query-to",
]:
data[key] = int(data[key])
data["query-len"] = query_len
for key in ["evalue", "bit-score", "score"]:
data[key] = float(data[key])
p_identity = 100.0 * data["identity"] / (data["query-to"] - data["query-from"] + 1)
data["percent_identity"] = p_identity
p_overlap = 100.0 * (data["align-len"] - data["gaps"]) / query_len
data["percent_coverage"] = p_overlap
data["percent_overlap"] = p_overlap
for item in (hit["id"] + hit["def"]).split(">gi"):
# >gi|1633462|pdb|4AKE|A Chain A, Adenylate Kinase
# __________TITLE__________
head, title = item.split(None, 1)
head = head.split("|")
pdb_id = head[-2].lower()
chain_id = head[-1][:1]
pdbch = dict(data)
pdbch["pdb_id"] = pdb_id
pdbch["chain_id"] = chain_id
pdbch["title"] = (head[-1][1:] + title).strip()
hits.append((p_identity, p_overlap, pdbch))
hits.sort(key=lambda hit: hit[0], reverse=True)
self._hits = hits
def fetch(self, xml=None, sequence=None, **kwargs):
"""Get Blast record from url or file.
:arg sequence: an object with an associated sequence string
or a sequence string itself
:type sequence: :class:`Atomic`, :class:`Sequence`, or str
:arg xml: blast search results in XML format or an XML file that
contains the results or a filename for saving the results or None
:type xml: str
:arg timeout: amount of time until the query times out in seconds
default value is 120
:type timeout: int
"""
if self.isSuccess:
LOGGER.warn(
"The record already exists so not further search is performed")
return True
if sequence == None:
sequence = self._sequence
if xml == None:
xml = self._xml
import xml.etree.cElementTree as ET
if xml is not None and len(xml) < 100:
if os.path.isfile(xml):
xml = ET.parse(xml)
root = xml.getroot()
else:
raise ValueError('xml is not a filename and does not look like'
' a valid XML string')
else:
headers = {'User-agent': 'ProDy'}
query = [
('DATABASE', 'pdb'),
('ENTREZ_QUERY', '(none)'),
('PROGRAM', 'blastp'),
]
expect = float(kwargs.pop('expect', 10e-10))
if expect <= 0:
raise ValueError('expect must be a positive number')
query.append(('EXPECT', expect))
hitlist_size = int(kwargs.pop('hitlist_size', 250))
if hitlist_size <= 0:
raise ValueError('expect must be a positive integer')
query.append(('HITLIST_SIZE', hitlist_size))
query.append(('QUERY', sequence))
query.append(('CMD', 'Put'))
sleep = float(kwargs.pop('sleep', 2))
timeout = float(kwargs.pop('timeout', self._timeout))
self._timeout = timeout
try:
import urllib.parse
urlencode = lambda data: bytes(urllib.parse.urlencode(data),
'utf-8')
except ImportError:
from urllib import urlencode
url = 'https://blast.ncbi.nlm.nih.gov/Blast.cgi'
data = urlencode(query)
LOGGER.timeit('_prody_blast')
LOGGER.info(
'Blast searching NCBI PDB database for "{0}..."'.format(
sequence[:5]))
handle = openURL(url, data=data, headers=headers)
html = handle.read()
index = html.find(b'RID =')
if index == -1:
raise Exception('NCBI did not return expected response.')
else:
last = html.find(b'\n', index)
rid = html[index + len('RID ='):last].strip()
query = [('ALIGNMENTS', 500), ('DESCRIPTIONS', 500),
('FORMAT_TYPE', 'XML'), ('RID', rid), ('CMD', 'Get')]
data = urlencode(query)
while True:
LOGGER.sleep(int(sleep),
'to reconnect to NCBI for search results.')
LOGGER.write('Connecting to NCBI for search results...')
handle = openURL(url, data=data, headers=headers)
results = handle.read()
index = results.find(b'Status=')
LOGGER.clear()
if index < 0:
break
last = results.index(b'\n', index)
status = results[index + len('Status='):last].strip()
if status.upper() == b'READY':
break
sleep = int(sleep * 1.5)
if LOGGER.timing('_prody_blast') > timeout:
LOGGER.warn('Blast search time out.')
return False
LOGGER.clear()
LOGGER.report('Blast search completed in %.1fs.', '_prody_blast')
filename = xml
root = ET.XML(results)
try:
ext_xml = filename.lower().endswith('.xml')
except AttributeError:
pass
else:
if not ext_xml:
filename += '.xml'
out = open(filename, 'w')
if PY3K:
out.write(results.decode())
else:
out.write(results)
out.close()
LOGGER.info('Results are saved as {0}.'.format(repr(filename)))
root = dictElement(root, 'BlastOutput_')
if root['db'] != 'pdb':
raise ValueError('blast search database in xml must be "pdb"')
if root['program'] != 'blastp':
raise ValueError(
'blast search program in xml must be "blastp"')
self._param = dictElement(root['param'][0], 'Parameters_')
query_len = int(root['query-len'])
if sequence and len(sequence) != query_len:
raise ValueError(
'query-len and the length of the sequence do not '
'match, xml data may not be for given sequence')
hits = []
for iteration in root['iterations']:
for hit in dictElement(iteration, 'Iteration_')['hits']:
hit = dictElement(hit, 'Hit_')
data = dictElement(hit['hsps'][0], 'Hsp_')
for key in [
'align-len', 'gaps', 'hit-frame', 'hit-from',
'hit-to', 'identity', 'positive', 'query-frame',
'query-from', 'query-to'
]:
data[key] = int(data[key])
data['query-len'] = query_len
for key in ['evalue', 'bit-score', 'score']:
data[key] = float(data[key])
p_identity = 100.0 * data['identity'] / (
data['query-to'] - data['query-from'] + 1)
data['percent_identity'] = p_identity
p_overlap = (100.0 * (data['align-len'] - data['gaps']) /
query_len)
data['percent_coverage'] = p_overlap
for item in (hit['id'] + hit['def']).split('>gi'):
head, title = item.split(None, 1)
head = head.split('|')
pdb_id = head[-2].lower()
chain_id = head[-1][:1]
pdbch = dict(data)
pdbch['pdb_id'] = pdb_id
pdbch['chain_id'] = chain_id
pdbch['title'] = (head[-1][1:] + title).strip()
hits.append((p_identity, p_overlap, pdbch))
hits.sort(key=lambda hit: hit[0], reverse=True)
self._hits = hits
return True
def __init__(self, results, sequence=None):
"""Instantiate a PDBBlastRecord object instance.
:arg result: psi-blast search results in XML format or an XML file
that contains the results
:type result: str
:arg sequence: query sequence
:type sequence: str
"""
if sequence:
try:
sequence = ''.join(sequence.split())
_ = sequence.isalpha()
except AttributeError:
raise TypeError('sequence must be a string')
else:
if not _:
raise ValueError('not a valid protein sequence')
self._sequence = sequence
tree = ET.fromstring(results)
header = tree.getchildren()[0]
parameters = dictElement(header.getchildren()[2],
'{http://www.ebi.ac.uk/schema}')
query_len = int(
parameters.items()[0][1].getchildren()[0].items()[0][1])
self._params = np.sum([parameters.items()[0][1].getchildren()[0].items(), \
parameters.items()[1:-2], \
parameters.items()[-2][1].getchildren()[0].items(), \
[(parameters.items()[-1])]])
result = tree.getchildren()[1]
hits = []
for hit in result.getchildren()[0]:
alignments = dictElement(hit.getchildren()[0],
'{http://www.ebi.ac.uk/schema}')
data = dictElement(alignments['alignment'],
'{http://www.ebi.ac.uk/schema}')
for key in ['gaps', 'score']:
if key in data.keys():
data[key] = int(data[key])
else:
data[key] = 0
data['query-len'] = query_len
for key in ['bits', 'expectation', 'identity']:
data[key] = float(data[key])
p_identity = data['identity']
data['percent_identity'] = p_identity
p_overlap = (100.0 * (len(data['querySeq']) - data['gaps']) /
query_len)
data['percent_coverage'] = p_overlap
pdbch = dict(data)
pdbch['pdb_id'] = hit.items()[0][1][:4]
pdbch['chain_id'] = hit.items()[0][1][-1]
pdbch['description'] = hit.items()[2][1]
hits.append((p_identity, p_overlap, pdbch))
hits.sort(key=lambda hit: hit[0], reverse=True)
self._hits = hits
if sequence and len(sequence) != query_len:
raise ValueError(
'xml sequence length and the length of the provided '
'sequence do not match')
def __init__(self, xml, sequence=None):
"""Instantiate a PDBlast object instance.
:arg xml: blast search results in XML format or an XML file that
contains the results
:type xml: str
:arg sequence: query sequence
:type sequence: str"""
if sequence:
if not checkSequence(sequence):
raise ValueError('not a valid protein sequence')
self._sequence = sequence
import xml.etree.cElementTree as ET
assert isinstance(xml, str), 'xml must be a string'
if len(xml) < 100:
if os.path.isfile(xml):
xml = ET.parse(xml)
root = xml.getroot()
else:
raise ValueError('xml is not a filename and does not look like'
' a valid XML string')
else:
root = ET.XML(xml)
root = dictElement(root, 'BlastOutput_')
if root['db'] != 'pdb':
raise ValueError('blast search database in xml must be "pdb"')
if root['program'] != 'blastp':
raise ValueError('blast search program in xml must be "blastp"')
self._param = dictElement(root['param'][0], 'Parameters_')
query_len = int(root['query-len'])
if sequence and len(sequence) != query_len:
raise ValueError('query-len and the length of the sequence do not '
'match, xml data may not be for given sequence')
hits = []
for iteration in root['iterations']:
for hit in dictElement(iteration, 'Iteration_')['hits']:
hit = dictElement(hit, 'Hit_')
data = dictElement(hit['hsps'][0], 'Hsp_')
for key in ['align-len', 'gaps', 'hit-frame', 'hit-from',
'hit-to', 'identity', 'positive', 'query-frame',
'query-from', 'query-to']:
data[key] = int(data[key])
data['query-len'] = query_len
for key in ['evalue', 'bit-score', 'score']:
data[key] = float(data[key])
p_identity = 100.0 * data['identity'] / (data['query-to'] -
data['query-from'] + 1)
data['percent_identity'] = p_identity
p_overlap = (100.0 * (data['align-len'] - data['gaps']) /
query_len)
data['percent_coverage'] = p_overlap
data['percent_overlap'] = p_overlap
for item in (hit['id'] + hit['def']).split('>gi'):
#>gi|1633462|pdb|4AKE|A Chain A, Adenylate Kinase
# __________TITLE__________
head, title = item.split(None, 1)
head = head.split('|')
pdb_id = head[-2].lower()
chain_id = head[-1][0]
pdbch = dict(data)
pdbch['pdb_id'] = pdb_id
pdbch['chain_id'] = chain_id
pdbch['title'] = (head[-1][1:] + title).strip()
hits.append((p_identity, p_overlap, pdbch))
hits.sort(reverse=True)
self._hits = hits
