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from ost import settings
import subprocess
from xml.dom import minidom
from ost import io, seq
import ost
import os, re, sys
class AlignedPatch:
"""
An aligned patch, aka. HSP
.. attribute:: aln
The local alignment. Sequence offset of both sequences in the alignment are
set to the starting position in the query and target sequence, respectively.
:type: :class:`~ost.seq.AlignmentHandle`
.. attribute:: bit_score
The bit score of the HSP
.. attribute:: score
The score of the HSP
.. attribute:: evalue
The E-value of the HSP
.. attribute:: seqid
The sequence identity of the HSP
"""
def __init__(self, aln, bit_score, score, evalue, seqid):
self.aln=aln
self.bit_score=bit_score
self.score=score
self.evalue=evalue
self.seqid=seqid
class BlastHit:
"""
A positive match found by BLAST.
Each blast hit consists of one or more HSPs, encoded by the
:class:`AlignedPatch` class.
.. attribute:: identifier
The identifier of the matching sequence
.. attribute:: aligned_patches
list of :class:`AlignedPatch` instances holding the actual HSPs.
"""
def __init__(self, identifier, aligned_patches):
self.identifier=identifier
self.aligned_patches=aligned_patches
def ParseBlastOutput(string, seqid_thres=0, evalue_thres=float("infinity")):
"""
Parses the blast output and returns a list of BlastHits
setting no seqid_thres or evalue_thres, restores default behaviour without filtering
"""
def _GetText(node):
rc=''
for child in node.childNodes:
if child.nodeType==child.TEXT_NODE:
rc+=child.data
return rc
def _GetValue(node, tag_name):
tag=node.getElementsByTagName(tag_name)
assert len(tag)==1
return _GetText(tag[0])
def _GetInt(node, tag_name):
return int(_GetValue(node, tag_name))
def _ParseHsp(query_id, hit_id, hsp, tot_query_len, seqid_thres=0, evalue_thres=float("infinity")):
bit_score=float(_GetValue(hsp, 'Hsp_bit-score'))
score=float(_GetValue(hsp, 'Hsp_score'))
evalue=float(_GetValue(hsp, 'Hsp_evalue'))
try:
identity=float(_GetValue(hsp, 'Hsp_identity'))
except AssertionError:
# The Hsp_identity tag is not a 'must' in the BLAST XML format. It
# describes the number of matching characters. Hence we assume, if it is
# missing, there are 0 matches.
identity=0
hsp_align_len=float(_GetValue(hsp, 'Hsp_align-len'))
seqid=identity/hsp_align_len
query_offset=_GetInt(hsp, 'Hsp_query-from')-1
hit_offset=_GetInt(hsp, 'Hsp_hit-from')-1
query_seq=seq.CreateSequence(str(query_id), str(_GetValue(hsp, 'Hsp_qseq')))
query_seq.offset=query_offset
hit_seq=seq.CreateSequence(str(hit_id), str(_GetValue(hsp, 'Hsp_hseq')))
hit_seq.offset=hit_offset
try:
if seqid > float(seqid_thres) and evalue < evalue_thres:
aln=seq.CreateAlignment(query_seq, hit_seq)
return AlignedPatch(aln, bit_score, score, evalue, seqid)
except Exception as e:
print(str(e), query_seq, hit_seq)
try:
doc=minidom.parseString(string)
except Exception as e:
ost.LogError('Error while parsing BLAST output: %s' % str(e))
return None
hits=[]
query_id=_GetValue(doc, 'BlastOutput_query-def')
tot_query_len=_GetValue(doc, 'BlastOutput_query-len')
for hit in doc.getElementsByTagName('Hit'):
hit_id=_GetValue(hit, 'Hit_def')
hsps=hit.getElementsByTagName('Hsp')
aligned_patches=[_ParseHsp(query_id, hit_id, hsp, tot_query_len, seqid_thres, evalue_thres) for hsp in hsps]
hits.append(BlastHit(hit_id, aligned_patches))
return hits
class BlastError(RuntimeError):
def __init__(self, brief, details):
self.brief=brief
self.details=details
def __str__(self):
if self.details:
return '%s\n%s' % (self.brief, self.details)
else:
return self.brief
def CreateDB(infasta, dbout, mkdb_cmd=None):
"""
Create a blast DB from a fasta file
:param infasta: the pdb fasta from which the database will be created
:type infasta: :class:`string`
:param dbout: output location for blastDB file
:type dbout: :class:`string`
"""
if mkdb_cmd==None:
try:
exe=settings.Locate('makeblastdb')
args=[exe, '-in', infasta, '-out', dbout, '-dbtype', 'prot']
except:
try:
exe=settings.Locate('formatdb')
args=[exe, '-i', infasta, '-n', dbout]
except:
raise RuntimeError('could not find makeblastdb/formatdb executable')
else:
if os.path.basename(mkdb_cmd)=='makeblastdb':
exe=settings.Locate('makeblastdb',explicit_file_name=mkdb_cmd)
args=[exe, '-in', infasta, '-out', dbout, '-dbtype', 'prot']
elif os.path.basename(mkdb_cmd)=='formatdb':
exe=settings.Locate('formatdb',explicit_filename=mkdb_cmd)
args=[exe, '-i', infasta, '-n', dbout]
else:
raise IOError('mkdb command must either be the path to formatdb or makeblastdb!')
ost.LogInfo('creating blast DB (%s)' % ' '.join(args))
blast_pipe=subprocess.Popen(args, stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
blast_pipe.communicate()
def BlastVersion(blast_location=None):
"""
Returns the version of the BLAST executable, e.g. 2.2.24 as a string
"""
try:
blast_exe=settings.Locate('blastp',explicit_file_name=blast_location)
except:
try:
blast_exe=settings.Locate('blastall', explicit_file_name=blast_location)
except:
raise RuntimeError('could not find blast executable')
if os.path.basename(blast_exe)=='blastall':
args=[blast_exe]
pattern=re.compile(r'\s*blastall (\d+\.\d+\.\d+)\s+arguments:\s*')
else:
args=[blast_exe, '-version']
pattern=re.compile(r'\s*Package: blast (\d+\.\d+\.\d+),\s+')
blast_pipe=subprocess.Popen(args, stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
stdout, _ = blast_pipe.communicate()
lines=stdout.decode().splitlines()
for line in lines:
m=pattern.match(line)
if m:
return m.group(1)
raise IOError("could not determine blast version for '%s'" % blast_exe)
def Blast(query, database, gap_open=11, gap_ext=1, matrix='BLOSUM62',
blast_location=None, outfmt=0, filter_low_complexity=True):
"""
Runs a protein vs. protein blast search. The results are returned
according to the value of the ``outfmt`` parameter.
:param query: the query sequence
:type query: :class:`seq.ConstSequenceHandle`
:param database: The filename of the sequence database. Make sure that
formatdb has been run on the database and the <database>.pin file exists.
:param matrix: The substitution matrix to be used. Must be one of 'BLOSUM45',
'BLOSUM62', 'BLOSUM80', 'PAM30', 'PAM70'.
:param gap_open: Gap opening penalty. Note that only a subset of gap opening
penalties is supported for each substitutition matrix. Consult the blast
docs for more information.
:param gap_ext: Gap extension penalty. Only a subset of gap extension
penalties are supported for each of the substitution matrices. Consult the
blast docs for more information.
:param outfmt: output format, where '0' corresponds to default output (parsed
blast output and 1 to raw string output).
:param filter_low_complexity: Mask off segments of the query sequence that
have low compositional complexity, as determined by the SEG program of
Wootton & Federhen (Computers and Chemistry, 1993)
:rtype: :class:`BlastHit` (with ``outfmt=0``) or :class:`str`
(with ``outfmt=1``)
"""
subst_mats=('BLOSUM45', 'BLOSUM62', 'BLOSUM80', 'PAM30', 'PAM70',)
if matrix not in subst_mats:
raise ValueError('matrix must be one of %s' % ', '.join(subst_mats))
if not os.path.exists('%s.pin' % database) and not os.path.exists('%s.pal' % database):
raise IOError("Database %s does not exist" % database)
if blast_location!=None and not os.path.exists(blast_location):
ost.LogScript('Could not find %s' %blast_location)
if blast_location==None:
try:
blast_exe=settings.Locate('blastp')
except:
try:
blast_exe=settings.Locate('blastall')
except:
raise RuntimeError('could not find blast executable')
else:
blast_exe=settings.Locate(os.path.basename(blast_location),explicit_file_name=blast_location)
if os.path.basename(blast_exe)=='blastall':
args=[blast_exe, '-d', database, '-p', 'blastp',
'-m', '7', '-M', matrix, '-G', str(gap_open), '-E', str(gap_ext)]
if filter_low_complexity==False:
args.append('-F')
args.append('F')
else:
complexity_opt='-seg'
if filter_low_complexity==True:
complexity_arg='yes'
else:
complexity_arg='no'
args=[blast_exe, '-db', database, '-matrix', matrix,
'-gapopen', str(gap_open), '-gapextend', str(gap_ext), '-outfmt', '5', complexity_opt, complexity_arg ]
ost.LogInfo('running BLAST (%s)' % ' '.join(args))
blast_pipe=subprocess.Popen(args, stderr=subprocess.PIPE,
stdout=subprocess.PIPE, stdin=subprocess.PIPE)
if isinstance(query, str):
stdout, stderr=blast_pipe.communicate(query.encode())
else:
stdout, stderr=blast_pipe.communicate(io.SequenceToString(query, 'fasta').encode())
if len(stderr)>0:
pattern=re.compile(r'^\[.*\]\s+ERROR:\s+(.*)')
lines=stderr.decode().split('\n')
error_message=pattern.match(lines[0])
if error_message:
raise BlastError(error_message.group(1), '\n'.join(lines[1:]))
if outfmt==0:
return ParseBlastOutput(stdout.decode())
else:
return stdout.decode()
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