Mercurial > repos > galaxyp > unipept
view unipept.py @ 8:7863f1abcdda draft
planemo upload for repository https://unipept.ugent.be/apidocs commit 8b14b02c5b11232c0c2cc278e3ac492455f2e0a5
author | galaxyp |
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date | Sat, 02 Jul 2022 13:46:38 +0000 |
parents | 75b3b3d0adbf |
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#!/usr/bin/env python """ # # Author: # # James E Johnson # #------------------------------------------------------------------------------ """ import json import optparse import re import sys import urllib.error import urllib.parse import urllib.request try: import xml.etree.cElementTree as ET except ImportError: import xml.etree.ElementTree as ET def warn_err(msg, exit_code=1): sys.stderr.write(msg) if exit_code: sys.exit(exit_code) go_types = ['biological process', 'molecular function', 'cellular component'] ipr_types = ['Domain', 'Family', 'Homologous_superfamily', 'Repeat', 'Conserved_site', 'Active_site', 'Binding_site', 'PTM'] ec_name_dict = { '1': 'Oxidoreductase', '1.1': 'act on the CH-OH group of donors', '1.2': 'act on the aldehyde or oxo group of donors', '1.3': 'act on the CH-CH group of donors', '1.4': 'act on the CH-NH2 group of donors', '1.5': 'act on CH-NH group of donors', '1.6': 'act on NADH or NADPH', '1.7': 'act on other nitrogenous compounds as donors', '1.8': 'act on a sulfur group of donors', '1.9': 'act on a heme group of donors', '1.10': 'act on diphenols and related substances as donors', '1.11': 'act on peroxide as an acceptor -- peroxidases', '1.12': 'act on hydrogen as a donor', '1.13': 'act on single donors with incorporation of molecular oxygen', '1.14': 'act on paired donors with incorporation of molecular oxygen', '1.15': 'act on superoxide radicals as acceptors', '1.16': 'oxidize metal ions', '1.17': 'act on CH or CH2 groups', '1.18': 'act on iron-sulfur proteins as donors', '1.19': 'act on reduced flavodoxin as donor', '1.20': 'act on phosphorus or arsenic as donors', '1.21': 'act on X-H and Y-H to form an X-Y bond', '1.97': 'other oxidoreductases', '2': 'Transferase', '2.1': 'transfer one-carbon groups, Methylase', '2.2': 'transfer aldehyde or ketone groups', '2.3': 'acyltransferases', '2.4': 'glycosyltransferases', '2.5': 'transfer alkyl or aryl groups, other than methyl groups', '2.6': 'transfer nitrogenous groups', '2.7': 'transfer phosphorus-containing groups', '2.8': 'transfer sulfur-containing groups', '2.9': 'transfer selenium-containing groups', '3': 'Hydrolase', '3.1': 'act on ester bonds', '3.2': 'act on sugars - glycosylases', '3.3': 'act on ether bonds', '3.4': 'act on peptide bonds - Peptidase', '3.5': 'act on carbon-nitrogen bonds, other than peptide bonds', '3.6': 'act on acid anhydrides', '3.7': 'act on carbon-carbon bonds', '3.8': 'act on halide bonds', '3.9': 'act on phosphorus-nitrogen bonds', '3.10': 'act on sulfur-nitrogen bonds', '3.11': 'act on carbon-phosphorus bonds', '3.12': 'act on sulfur-sulfur bonds', '3.13': 'act on carbon-sulfur bonds', '4': 'Lyase', '4.1': 'carbon-carbon lyases', '4.2': 'carbon-oxygen lyases', '4.3': 'carbon-nitrogen lyases', '4.4': 'carbon-sulfur lyases', '4.5': 'carbon-halide lyases', '4.6': 'phosphorus-oxygen lyases', '5': 'Isomerase', '5.1': 'racemases and epimerases', '5.2': 'cis-trans-isomerases', '5.3': 'intramolecular oxidoreductases', '5.4': 'intramolecular transferases -- mutases', '5.5': 'intramolecular lyases', '5.99': 'other isomerases', '6': 'Ligase', '6.1': 'form carbon-oxygen bonds', '6.2': 'form carbon-sulfur bonds', '6.3': 'form carbon-nitrogen bonds', '6.4': 'form carbon-carbon bonds', '6.5': 'form phosphoric ester bonds', '6.6': 'form nitrogen-metal bonds', } pept2lca_column_order = ['peptide', 'taxon_rank', 'taxon_id', 'taxon_name'] pept2lca_extra_column_order = ['peptide', 'superkingdom', 'kingdom', 'subkingdom', 'superphylum', 'phylum', 'subphylum', 'superclass', 'class', 'subclass', 'infraclass', 'superorder', 'order', 'suborder', 'infraorder', 'parvorder', 'superfamily', 'family', 'subfamily', 'tribe', 'subtribe', 'genus', 'subgenus', 'species_group', 'species_subgroup', 'species', 'subspecies', 'varietas', 'forma'] pept2lca_all_column_order = pept2lca_column_order + pept2lca_extra_column_order[2:] pept2prot_column_order = ['peptide', 'uniprot_id', 'taxon_id'] pept2prot_extra_column_order = pept2prot_column_order + ['taxon_name', 'ec_references', 'go_references', 'refseq_ids', 'refseq_protein_ids', 'insdc_ids', 'insdc_protein_ids'] pept2ec_column_order = [['peptide', 'total_protein_count'], ['ec_number', 'protein_count']] pept2ec_extra_column_order = [['peptide', 'total_protein_count'], ['ec_number', 'protein_count', 'name']] pept2go_column_order = [['peptide', 'total_protein_count'], ['go_term', 'protein_count']] pept2go_extra_column_order = [['peptide', 'total_protein_count'], ['go_term', 'protein_count', 'name']] pept2interpro_column_order = [['peptide', 'total_protein_count'], ['code', 'protein_count']] pept2interpro_extra_column_order = [['peptide', 'total_protein_count'], ['code', 'protein_count', 'type', 'name']] pept2funct_column_order = ['peptide', 'total_protein_count', 'ec', 'go', 'ipr'] def __main__(): version = '4.3' pep_pat = '^([ABCDEFGHIKLMNPQRSTVWXYZ]+)$' def read_tabular(filepath, col): peptides = [] with open(filepath) as fp: for i, line in enumerate(fp): if line.strip() == '' or line.startswith('#'): continue fields = line.rstrip('\n').split('\t') peptide = fields[col] if not re.match(pep_pat, peptide): warn_err('"%s" is not a peptide (line %d column %d of tabular file: %s)\n' % (peptide, i, col, filepath), exit_code=invalid_ec) peptides.append(peptide) return peptides def get_fasta_entries(fp): name, seq = None, [] for line in fp: line = line.rstrip() if line.startswith(">"): if name: yield (name, ''.join(seq)) name, seq = line, [] else: seq.append(line) if name: yield (name, ''.join(seq)) def read_fasta(filepath): peptides = [] with open(filepath) as fp: for id, peptide in get_fasta_entries(fp): if not re.match(pep_pat, peptide): warn_err('"%s" is not a peptide (id %s of fasta file: %s)\n' % (peptide, id, filepath), exit_code=invalid_ec) peptides.append(peptide) return peptides def read_mzid(fp): peptides = [] for event, elem in ET.iterparse(fp): if event == 'end': if re.search('PeptideSequence', elem.tag): peptides.append(elem.text) return peptides def read_pepxml(fp): peptides = [] for event, elem in ET.iterparse(fp): if event == 'end': if re.search('search_hit', elem.tag): peptides.append(elem.get('peptide')) return peptides def best_match(peptide, matches): if not matches: return None elif len(matches) == 1: return matches[0].copy() elif 'taxon_rank' in matches[0]: # find the most specific match (peptide is always the first column order field) for col in reversed(pept2lca_extra_column_order[1:]): col_id = col + "_id" if options.extra else col for match in matches: if 'taxon_rank' in match and match['taxon_rank'] == col: return match.copy() if col_id in match and match[col_id]: return match.copy() else: return sorted(matches, key=lambda x: len(x['peptide']))[-1].copy() return None def get_taxon_json(resp): found_keys = set() for i, pdict in enumerate(resp): found_keys |= set(pdict.keys()) taxa_cols = [] for col in pept2lca_extra_column_order[-1:0:-1]: if col + '_id' in found_keys: taxa_cols.append(col) id_to_node = dict() def get_node(id, name, rank, child, seq): if id not in id_to_node: data = {'count': 0, 'self_count': 0, 'valid_taxon': 1, 'rank': rank, 'sequences': []} node = {'id': id, 'name': name, 'children': [], 'kids': [], 'data': data} id_to_node[id] = node else: node = id_to_node[id] node['data']['count'] += 1 if seq is not None and seq not in node['data']['sequences']: node['data']['sequences'].append(seq) if child is None: node['data']['self_count'] += 1 elif child['id'] not in node['kids']: node['kids'].append(child['id']) node['children'].append(child) return node root = get_node(1, 'root', 'no rank', None, None) for i, pdict in enumerate(resp): sequence = pdict.get('peptide', pdict.get('tryptic_peptide', None)) seq = sequence child = None for col in taxa_cols: col_id = col + '_id' if col_id in pdict and pdict.get(col_id): col_name = col if col in found_keys else col + '_name' child = get_node(pdict.get(col_id, None), pdict.get(col_name, ''), col, child, seq) seq = None if child is not None: get_node(1, 'root', 'no rank', child, None) return root def get_ec_json(resp): ecMap = dict() for pdict in resp: if 'ec' in pdict: for ec in pdict['ec']: ec_number = ec['ec_number'] if ec_number not in ecMap: ecMap[ec_number] = [] ecMap[ec_number].append(pdict) def get_ids(ec): ids = [] i = len(ec) while i >= 0: ids.append(ec[:i]) i = ec.rfind('.', 0, i - 1) return ids id_to_node = dict() def get_node(id, name, child, seq): if id not in id_to_node: data = {'count': 0, 'self_count': 0, 'sequences': []} node = {'id': id, 'name': name, 'children': [], 'kids': [], 'data': data} id_to_node[id] = node else: node = id_to_node[id] node['data']['count'] += 1 if seq is not None and seq not in node['data']['sequences']: node['data']['sequences'].append(seq) if child is None: node['data']['self_count'] += 1 elif child['id'] not in node['kids']: node['kids'].append(child['id']) node['children'].append(child) return node root = get_node(0, '-.-.-.-', None, None) for i in range(1, 7): child = get_node(str(i), '%s\n%s' % (str(i), ec_name_dict[str(i)]), None, None) get_node(0, '-.-.-.-', child, None) for i, pdict in enumerate(resp): sequence = pdict.get('peptide', pdict.get('tryptic_peptide', None)) seq = sequence if 'ec' in pdict: for ec in pdict['ec']: child = None ec_number = ec['ec_number'] for ec_id in get_ids(ec_number): ec_name = str(ec_id) child = get_node(ec_id, ec_name, child, seq) seq = None if child: get_node(0, '-.-.-.-', child, None) return root def get_taxon_dict(resp, column_order, extra=False, names=False): found_keys = set() results = [] for i, pdict in enumerate(resp): results.append(pdict) found_keys |= set(pdict.keys()) # print >> sys.stderr, "%s\n%s" % (pdict.keys(), found_keys) column_names = [] column_keys = [] for col in column_order: if col in found_keys: column_names.append(col) column_keys.append(col) elif names: col_id = col + '_id' col_name = col + '_name' if extra: if col_id in found_keys: column_names.append(col_id) column_keys.append(col_id) if names: if col_name in found_keys: column_names.append(col) column_keys.append(col_name) else: if col + '_name' in found_keys: column_names.append(col) column_keys.append(col + '_name') elif col + '_id' in found_keys: column_names.append(col) column_keys.append(col + '_id') # print >> sys.stderr, "%s\n%s" % (column_names, column_keys) taxa = dict() # peptide: [taxonomy] for i, pdict in enumerate(results): peptide = pdict['peptide'] if 'peptide' in pdict else None if peptide and peptide not in taxa: vals = [str(pdict[x]) if x in pdict and pdict[x] else '' for x in column_keys] taxa[peptide] = vals return (taxa, column_names) def get_ec_dict(resp, extra=False): ec_cols = ['ec_numbers', 'ec_protein_counts'] if extra: ec_cols.append('ec_names') ec_dict = dict() for i, pdict in enumerate(resp): peptide = pdict['peptide'] ec_numbers = [] protein_counts = [] ec_names = [] if 'ec' in pdict: for ec in pdict['ec']: ec_numbers.append(ec['ec_number']) protein_counts.append(str(ec['protein_count'])) if extra: ec_names.append(ec['name'] if 'name' in ec and ec['name'] else '') vals = [','.join(ec_numbers), ','.join(protein_counts)] if extra: vals.append(','.join(ec_names)) ec_dict[peptide] = vals return (ec_dict, ec_cols) def get_go_dict(resp, extra=False): go_cols = ['go_terms', 'go_protein_counts'] if extra: go_cols.append('go_names') go_dict = dict() for i, pdict in enumerate(resp): peptide = pdict['peptide'] go_terms = [] protein_counts = [] go_names = [] if 'go' in pdict: for go in pdict['go']: if 'go_term' in go: go_terms.append(go['go_term']) protein_counts.append(str(go['protein_count'])) if extra: go_names.append(go['name'] if 'name' in go and go['name'] else '') else: for go_type in go_types: if go_type in go: for _go in go[go_type]: go_terms.append(_go['go_term']) protein_counts.append(str(_go['protein_count'])) if extra: go_names.append(_go['name'] if 'name' in _go and _go['name'] else '') vals = [','.join(go_terms), ','.join(protein_counts)] if extra: vals.append(','.join(go_names)) go_dict[peptide] = vals return (go_dict, go_cols) def get_ipr_dict(resp, extra=False): ipr_cols = ['ipr_codes', 'ipr_protein_counts'] if extra: ipr_cols.append('ipr_types') ipr_cols.append('ipr_names') ipr_dict = dict() for i, pdict in enumerate(resp): peptide = pdict['peptide'] ipr_codes = [] protein_counts = [] ipr_names = [] ipr_types = [] if 'ipr' in pdict: for ipr in pdict['ipr']: if 'code' in ipr: ipr_codes.append(ipr['code']) protein_counts.append(str(ipr['protein_count'])) if extra: ipr_types.append(ipr['type'] if 'type' in ipr else '') ipr_names.append(ipr['name'] if 'name' in ipr else '') else: for ipr_type in ipr_types: if ipr_type in ipr: for _ipr in ipr[ipr_type]: ipr_codes.append(_ipr['code']) protein_counts.append(str(_ipr['protein_count'])) if extra: ipr_types.append(ipr_type) ipr_names.append(_ipr['name'] if 'name' in _ipr else '') vals = [','.join(ipr_codes), ','.join(protein_counts)] if extra: vals.append(','.join(ipr_types)) vals.append(','.join(ipr_names)) ipr_dict[peptide] = vals return (ipr_dict, ipr_cols) def write_ec_table(outfile, resp, column_order): with open(outfile, 'w') as fh: for i, pdict in enumerate(resp): if 'ec' in pdict: tvals = [str(pdict[x]) if x in pdict and pdict[x] else '' for x in column_order[0]] for ec in pdict['ec']: vals = [str(ec[x]) if x in ec and ec[x] else '' for x in column_order[-1]] fh.write('%s\n' % '\t'.join(tvals + vals)) def write_go_table(outfile, resp, column_order): with open(outfile, 'w') as fh: for i, pdict in enumerate(resp): if 'go' in pdict: tvals = [str(pdict[x]) if x in pdict and pdict[x] else '' for x in column_order[0]] for go in pdict['go']: if 'go_term' in go: vals = [str(go[x]) if x in go and go[x] else '' for x in column_order[-1]] fh.write('%s\n' % '\t'.join(tvals + vals)) else: for go_type in go_types: if go_type in go: for _go in go[go_type]: vals = [str(_go[x]) if x in _go and _go[x] else '' for x in column_order[-1]] vals.append(go_type) fh.write('%s\n' % '\t'.join(tvals + vals)) def write_ipr_table(outfile, resp, column_order): with open(outfile, 'w') as fh: for i, pdict in enumerate(resp): if 'ipr' in pdict: tvals = [str(pdict[x]) if x in pdict and pdict[x] else '' for x in column_order[0]] for ipr in pdict['ipr']: if 'code' in ipr: vals = [str(ipr[x]) if x in ipr and ipr[x] else '' for x in column_order[-1]] fh.write('%s\n' % '\t'.join(tvals + vals)) else: for ipr_type in ipr_types: if ipr_type in ipr: for _ipr in ipr[ipr_type]: vals = [str(_ipr[x]) if x in _ipr and _ipr[x] else '' for x in column_order[-1]] vals.append(ipr_type) fh.write('%s\n' % '\t'.join(tvals + vals)) # Parse Command Line parser = optparse.OptionParser() # unipept API choice parser.add_option('-a', '--api', dest='unipept', default='pept2lca', choices=['pept2lca', 'pept2taxa', 'pept2prot', 'pept2ec', 'pept2go', 'pept2interpro', 'pept2funct', 'peptinfo'], help='The unipept application: pept2lca, pept2taxa, pept2prot, pept2ec, pept2go, pept2funct, or peptinfo') # input files parser.add_option('-t', '--tabular', dest='tabular', default=None, help='A tabular file that contains a peptide column') parser.add_option('-c', '--column', dest='column', type='int', default=0, help='The column (zero-based) in the tabular file that contains peptide sequences') parser.add_option('-f', '--fasta', dest='fasta', default=None, help='A fasta file containing peptide sequences') parser.add_option('-m', '--mzid', dest='mzid', default=None, help='A mxIdentML file containing peptide sequences') parser.add_option('-p', '--pepxml', dest='pepxml', default=None, help='A pepxml file containing peptide sequences') # Unipept Flags parser.add_option('-e', '--equate_il', dest='equate_il', action='store_true', default=False, help='isoleucine (I) and leucine (L) are equated when matching tryptic peptides to UniProt records') parser.add_option('-x', '--extra', dest='extra', action='store_true', default=False, help='return the complete lineage of the taxonomic lowest common ancestor') parser.add_option('-n', '--names', dest='names', action='store_true', default=False, help='return the names of all ranks in the lineage of the taxonomic lowest common ancestor') parser.add_option('-D', '--domains', dest='domains', action='store_true', default=False, help='group response by GO namaspace: biological process, molecular function, cellular component') parser.add_option('-M', '--max_request', dest='max_request', type='int', default=200, help='The maximum number of entries per unipept request') # output fields parser.add_option('-A', '--allfields', dest='allfields', action='store_true', default=False, help='inlcude fields: taxon_rank,taxon_id,taxon_name csv and tsv outputs') # Warn vs Error Flag parser.add_option('-S', '--strict', dest='strict', action='store_true', default=False, help='Print exit on invalid peptide') # output files parser.add_option('-J', '--json', dest='json', default=None, help='Output file path for json formatted results') parser.add_option('-j', '--ec_json', dest='ec_json', default=None, help='Output file path for json formatted results') parser.add_option('-E', '--ec_tsv', dest='ec_tsv', default=None, help='Output file path for EC TAB-separated-values (.tsv) formatted results') parser.add_option('-G', '--go_tsv', dest='go_tsv', default=None, help='Output file path for GO TAB-separated-values (.tsv) formatted results') parser.add_option('-I', '--ipr_tsv', dest='ipr_tsv', default=None, help='Output file path for InterPro TAB-separated-values (.tsv) formatted results') parser.add_option('-L', '--lineage_tsv', dest='lineage_tsv', default=None, help='Output file path for Lineage TAB-separated-values (.tsv) formatted results') parser.add_option('-T', '--tsv', dest='tsv', default=None, help='Output file path for TAB-separated-values (.tsv) formatted results') parser.add_option('-C', '--csv', dest='csv', default=None, help='Output file path for Comma-separated-values (.csv) formatted results') parser.add_option('-U', '--unmatched', dest='unmatched', default=None, help='Output file path for peptide with no matches') parser.add_option('-u', '--url', dest='url', default='https://api.unipept.ugent.be/api/v1/', help='unipept url https://api.unipept.ugent.be/api/v1/') parser.add_option('-P', '--peptide_match', dest='peptide_match', choices=['best', 'full', 'report'], default='best', help='Match whole peptide') parser.add_option('--unmatched_aa', dest='unmatched_aa', default=None, help='Show unmatched AA in peptide as') # debug parser.add_option('-g', '--get', dest='get', action='store_true', default=False, help='Use GET instead of POST') parser.add_option('-d', '--debug', dest='debug', action='store_true', default=False, help='Turning on debugging') parser.add_option('-v', '--version', dest='version', action='store_true', default=False, help='print version and exit') (options, args) = parser.parse_args() if options.version: print('%s' % version) sys.exit(0) def tryptic_match_string(peptide, tryptic_matches): if options.unmatched_aa: p = peptide.lower() for m in tryptic_matches: p = p.replace(m.lower(), m) return re.sub('[a-z]', options.unmatched_aa, p) else: return ','.join(tryptic_matches) invalid_ec = 2 if options.strict else None peptides = [] # Get peptide sequences if options.mzid: peptides += read_mzid(options.mzid) if options.pepxml: peptides += read_pepxml(options.pepxml) if options.tabular: peptides += read_tabular(options.tabular, options.column) if options.fasta: peptides += read_fasta(options.fasta) if args and len(args) > 0: for i, peptide in enumerate(args): if not re.match(pep_pat, peptide): warn_err('"%s" is not a peptide (arg %d)\n' % (peptide, i), exit_code=invalid_ec) peptides.append(peptide) if len(peptides) < 1: warn_err("No peptides input!", exit_code=1) column_order = pept2lca_column_order if options.unipept == 'pept2prot': column_order = pept2prot_extra_column_order if options.extra else pept2prot_column_order else: if options.extra or options.names: column_order = pept2lca_all_column_order if options.allfields else pept2lca_extra_column_order else: column_order = pept2lca_column_order # map to tryptic peptides if options.peptide_match == 'full': pepToParts = {p: [p] for p in peptides} else: pepToParts = {p: re.split('\n', re.sub(r'(?<=[RK])(?=[^P])', '\n', p)) for p in peptides} if options.debug: print("column_order: %s\n" % (column_order), file=sys.stderr) partToPeps = {} for peptide, parts in pepToParts.items(): if options.debug: print("peptide: %s\ttryptic: %s\n" % (peptide, parts), file=sys.stderr) for part in parts: if len(part) > 50: warn_err("peptide: %s tryptic fragment len %d > 50 for %s\n" % (peptide, len(part), part), exit_code=None) if 5 <= len(part) <= 50: partToPeps.setdefault(part, []).append(peptide) trypticPeptides = list(partToPeps.keys()) # unipept unipept_resp = [] idx = list(range(0, len(trypticPeptides), options.max_request)) idx.append(len(trypticPeptides)) for i in range(len(idx) - 1): post_data = [] if options.equate_il: post_data.append(('equate_il', 'true')) if options.names or options.json: post_data.append(('extra', 'true')) post_data.append(('names', 'true')) elif options.extra or options.json: post_data.append(('extra', 'true')) if options.domains: post_data.append(('domains', 'true')) post_data += [('input[]', x) for x in trypticPeptides[idx[i]:idx[i + 1]]] if options.debug: print('post_data: %s\n' % (str(post_data)), file=sys.stderr) headers = {'Content-Type': 'application/x-www-form-urlencoded', 'Accept': 'application/json'} url = '%s/%s' % (options.url.rstrip('/'), options.unipept) if options.get: params = '&'.join(["%s=%s" % (i[0], i[1]) for i in post_data]) url = '%s.json?%s' % (url, params) req = urllib.request.Request(url) else: url = '%s.json' % (url) data = urllib.parse.urlencode(post_data).encode() params = '&'.join(["%s=%s" % (i[0], i[1]) for i in post_data]) if options.debug: print('data:\n%s\n' % (data), file=sys.stderr) req = urllib.request.Request(url, headers=headers, data=urllib.parse.urlencode(post_data).encode(), method='POST') if options.debug: print("url: %s\n" % (str(url)), file=sys.stderr) try: resp = urllib.request.urlopen(req) rdata = resp.read() if options.debug: print("%s %s\n" % (url, str(resp.getcode())), file=sys.stderr) if resp.getcode() == 200: if options.debug: print("rdata: \n%s\n\n" % (rdata), file=sys.stderr) unipept_resp += json.loads(rdata) # unipept_resp += json.loads(urllib.request.urlopen(req).read()) except Exception as e: warn_err('HTTP Error %s\n' % (str(e)), exit_code=None) unmatched_peptides = [] peptideMatches = [] if options.debug: print("unipept response: %s\n" % str(unipept_resp), file=sys.stderr) if options.unipept in ['pept2prot', 'pept2taxa']: dupkey = 'uniprot_id' if options.unipept == 'pept2prot' else 'taxon_id' # should only keep one of these per input peptide # multiple entries per trypticPeptide for pep2prot or pep2taxa mapping = {} for match in unipept_resp: mapping.setdefault(match['peptide'], []).append(match) for peptide in peptides: # Get the intersection of matches to the tryptic parts keyToMatch = None tryptic_match = [] for part in pepToParts[peptide]: if part in mapping: tryptic_match.append(part) temp = {match[dupkey]: match for match in mapping[part]} if keyToMatch: dkeys = set(keyToMatch.keys()) - set(temp.keys()) for k in dkeys: del keyToMatch[k] else: keyToMatch = temp # keyToMatch = keyToMatch.fromkeys([x for x in keyToMatch if x in temp]) if keyToMatch else temp if not keyToMatch: unmatched_peptides.append(peptide) else: for key, match in keyToMatch.items(): match['tryptic_match'] = tryptic_match_string(peptide, tryptic_match) match['tryptic_peptide'] = match['peptide'] match['peptide'] = peptide peptideMatches.append(match) elif options.unipept in ['pept2lca', 'peptinfo']: # should be one response per trypticPeptide for pep2lca respMap = {v['peptide']: v for v in unipept_resp} # map resp back to peptides for peptide in peptides: matches = list() tryptic_match = [] for part in pepToParts[peptide]: if part in respMap: tryptic_match.append(part) matches.append(respMap[part]) match = best_match(peptide, matches) if not match: unmatched_peptides.append(peptide) longest_tryptic_peptide = sorted(pepToParts[peptide], key=lambda x: len(x))[-1] match = {'peptide': longest_tryptic_peptide} match['tryptic_match'] = tryptic_match_string(peptide, tryptic_match) match['tryptic_peptide'] = match['peptide'] match['peptide'] = peptide peptideMatches.append(match) else: respMap = {v['peptide']: v for v in unipept_resp} # map resp back to peptides for peptide in peptides: matches = list() tryptic_match = [] for part in pepToParts[peptide]: if part in respMap and 'total_protein_count' in respMap[part]: tryptic_match.append(part) matches.append(respMap[part]) match = best_match(peptide, matches) if not match: unmatched_peptides.append(peptide) longest_tryptic_peptide = sorted(pepToParts[peptide], key=lambda x: len(x))[-1] match = {'peptide': longest_tryptic_peptide} match['tryptic_match'] = tryptic_match_string(peptide, tryptic_match) match['tryptic_peptide'] = match['peptide'] match['peptide'] = peptide peptideMatches.append(match) resp = peptideMatches if options.debug: print("\nmapped response: %s\n" % str(resp), file=sys.stderr) # output results if not (options.unmatched or options.json or options.tsv or options.csv): print(str(resp)) if options.unmatched: with open(options.unmatched, 'w') as outputFile: for peptide in peptides: if peptide in unmatched_peptides: outputFile.write("%s\n" % peptide) if options.json: if options.unipept in ['pept2lca', 'pept2taxa', 'peptinfo']: root = get_taxon_json(resp) with open(options.json, 'w') as outputFile: outputFile.write(json.dumps(root)) elif options.unipept in ['pept2prot', 'pept2ec', 'pept2go', 'pept2interpro', 'pept2funct']: with open(options.json, 'w') as outputFile: outputFile.write(str(resp)) if options.ec_json: if options.unipept in ['pept2ec', 'pept2funct', 'peptinfo']: root = get_ec_json(resp) with open(options.ec_json, 'w') as outputFile: outputFile.write(json.dumps(root)) if options.tsv or options.csv: rows = [] column_names = None if options.unipept in ['pept2ec', 'pept2go', 'pept2interpro', 'pept2funct', 'peptinfo']: taxa = None ec_dict = None go_dict = None ipr_dict = None if options.unipept in ['peptinfo']: (taxa, taxon_cols) = get_taxon_dict(resp, column_order, extra=options.extra, names=options.names) if options.unipept in ['pept2ec', 'pept2funct', 'peptinfo']: (ec_dict, ec_cols) = get_ec_dict(resp, extra=options.extra) if options.unipept in ['pept2go', 'pept2funct', 'peptinfo']: (go_dict, go_cols) = get_go_dict(resp, extra=options.extra) if options.unipept in ['pept2interpro', 'pept2funct', 'peptinfo']: (ipr_dict, ipr_cols) = get_ipr_dict(resp, extra=options.extra) for i, pdict in enumerate(resp): peptide = pdict['peptide'] total_protein_count = str(pdict['total_protein_count']) if 'total_protein_count' in pdict else '0' column_names = ['peptide', 'total_protein_count'] vals = [peptide, total_protein_count] if options.peptide_match == 'report': column_names = ['peptide', 'tryptic_match', 'total_protein_count'] tryptic_match = pdict.get('tryptic_match', '') vals = [peptide, tryptic_match, total_protein_count] if ec_dict: vals += ec_dict[peptide] column_names += ec_cols if go_dict: vals += go_dict[peptide] column_names += go_cols if ipr_dict: vals += ipr_dict[peptide] column_names += ipr_cols if taxa: vals += taxa[peptide][1:] column_names += taxon_cols[1:] rows.append(vals) elif options.unipept in ['pept2lca', 'pept2taxa', 'pept2prot']: if options.peptide_match == 'report': column_order.insert(1, 'tryptic_match') (taxa, taxon_cols) = get_taxon_dict(resp, column_order, extra=options.extra, names=options.names) column_names = taxon_cols rows = list(taxa.values()) if options.tsv: with open(options.tsv, 'w') as outputFile: if column_names: outputFile.write("#%s\n" % '\t'.join(column_names)) for vals in rows: outputFile.write("%s\n" % '\t'.join(vals)) if options.csv: with open(options.csv, 'w') as outputFile: if column_names: outputFile.write("%s\n" % ','.join(column_names)) for vals in rows: outputFile.write("%s\n" % ','.join(['"%s"' % (v if v else '') for v in vals])) if options.ec_tsv and options.unipept in ['pept2ec', 'pept2funct', 'peptinfo']: column_order = pept2ec_extra_column_order if options.extra else pept2ec_column_order write_ec_table(options.ec_tsv, resp, column_order) if options.go_tsv and options.unipept in ['pept2go', 'pept2funct', 'peptinfo']: column_order = pept2go_extra_column_order if options.extra else pept2go_column_order write_go_table(options.go_tsv, resp, column_order) if options.ipr_tsv and options.unipept in ['pept2interpro', 'pept2funct', 'peptinfo']: column_order = pept2interpro_extra_column_order if options.extra else pept2interpro_column_order write_ipr_table(options.ipr_tsv, resp, column_order) if __name__ == "__main__": __main__()