import numpy as np from string import ascii_uppercase, ascii_lowercase import urllib.parse import urllib.request import time def parse_a3m(a3m_lines=None, a3m_file=None, filter_qid=0.15, filter_cov=0.5, N=100000): def seqid(a, b): return sum(c1 == c2 for c1, c2 in zip(a, b)) def nongaps(a): return sum(c != "-" for c in a) def chk(seq, ref_seq): rL = len(ref_seq) L = nongaps(seq) return not (L > filter_cov*rL and seqid(seq, ref_seq) > filter_qid*L) rm_lower = str.maketrans('','',ascii_lowercase) # prep inputs if a3m_lines is None: a3m_lines = open(a3m_file,"r") else: a3m_lines = a3m_lines.splitlines() # parse inputs n,nams,seqs,mtx = 0,[],[],[] def do_filter(): seq = seqs[-1].translate(rm_lower) if "_UPI" in nams[-1] or chk(seq,ref_seq): nams.pop() seqs.pop() else: # deletion matrix deletion_vec = [] deletion_count = 0 for j in seqs[-1]: if j.islower(): deletion_count += 1 else: deletion_vec.append(deletion_count) deletion_count = 0 mtx.append(deletion_vec) seqs[-1] = seq for line in a3m_lines: line = line.rstrip() if line.startswith(">"): if n == 1: ref_seq = seqs[0].translate(rm_lower) if n >= 1: # filter previous entry do_filter() # start new sequence entry nam = line.split()[0][1:] if "_" not in nam: nam = f"X_{nam}" nams.append(nam) seqs.append("") n += 1 else: seqs[-1] += line # filter last entry do_filter() if len(seqs) > N+1: print(f"found too many sequences ({len(seqs)}), taking the top{N} (sorted by qid)") sid = np.argsort([seqid(seq,ref_seq) for seq in seqs])[::-1][:N+1] seqs = [seqs[i] for i in sid] mtx = [mtx[i] for i in sid] nams = [nams[i] for i in sid] return seqs[1:],mtx[1:],nams[1:] def get_uni_jackhmmer(msa, mtx, lab, filter_qid=0.15, filter_cov=0.5): '''filter entries to uniprot''' lab_,msa_,mtx_ = [],[],[] ref_seq = np.array(list(msa[0])) rL = len(ref_seq) for l,s,x in zip(lab[1:],msa[1:],mtx[1:]): if l.startswith("UniRef"): l = l.split("/")[0] if "_UPI" not in l: tar_seq = np.array(list(s)) L = (tar_seq != "-").sum() qid = (ref_seq == tar_seq).sum() if L > filter_cov * rL and qid > filter_qid * L: lab_.append(l) msa_.append(s) mtx_.append(x) return msa_, mtx_, lab_ def uni_num(ids): ######################################## pa = {a:0 for a in ascii_uppercase} for a in ["O","P","Q"]: pa[a] = 1 ma = [[{} for k in range(6)],[{} for k in range(6)]] for n,t in enumerate(range(10)): for i in [0,1]: for j in [0,4]: ma[i][j][str(t)] = n for n,t in enumerate(list(ascii_uppercase)+list(range(10))): for i in [0,1]: for j in [1,2]: ma[i][j][str(t)] = n ma[1][3][str(t)] = n for n,t in enumerate(ascii_uppercase): ma[0][3][str(t)] = n for i in [0,1]: ma[i][5][str(t)] = n ######################################## nums = [] for uni in ids: p = pa[uni[0]] tot, num = 1,0 if len(uni) == 10: for n,u in enumerate(reversed(uni[-4:])): num += ma[p][n][u] * tot tot *= len(ma[p][n].keys()) for n,u in enumerate(reversed(uni[:6])): num += ma[p][n][u] * tot tot *= len(ma[p][n].keys()) nums.append(num) return nums def map_retrieve(ids, call_uniprot=False): if call_uniprot: mode = "NF100" if "UniRef100" in ids[0] else "NF90" url = 'https://www.uniprot.org/uploadlists/' out = [] for i in range(0,len(ids),5000): params = { 'from': mode, 'to': 'ACC', 'format': 'tab', 'query': " ".join(ids[i:i+5000]) } data = urllib.parse.urlencode(params) data = data.encode('utf-8') req = urllib.request.Request(url, data) with urllib.request.urlopen(req) as f: response = f.read() out += [line.split() for line in response.decode('utf-8').splitlines()] time.sleep(5) # combine mapping mapping = {} for i,j in out: if i != "From": if i not in mapping: mapping[i] = [j] else: mapping[i].append(j) else: mapping = {} for i in ids: if i not in mapping: mapping[i] = [i.split("_")[1]] return mapping def hash_it(_seq, _lab, _mtx, call_uniprot=False): if _seq is None or _lab is None: _seq, _lab = parse_a3m(a3m_lines) _lab_to_seq = {L:S for L,S in zip(_lab,_seq)} _lab_to_mtx = {L:M for L,M in zip(_lab,_mtx)} # call uniprot _lab_to_uni = map_retrieve(_lab, call_uniprot=call_uniprot) _uni_to_lab = {} for L,U in _lab_to_uni.items(): for u in U: _uni_to_lab[u] = L _uni,__lab = [],[] for U,L in _uni_to_lab.items(): _uni.append(U) __lab.append(L) _hash = uni_num(_uni) _uni_to_hash = {u:h for u,h in zip(_uni,_hash)} _hash_to_lab = {h:l for h,l in zip(_hash,__lab)} _lab_to_hash = {} for L,U in _lab_to_uni.items(): _lab_to_hash[L] = [] for u in U: _lab_to_hash[L].append(_uni_to_hash[u]) return {"_lab_to_seq":_lab_to_seq, "_lab_to_mtx":_lab_to_mtx, "_lab_to_hash":_lab_to_hash, "_hash_to_lab":_hash_to_lab} import tqdm.notebook TQDM_BAR_FORMAT = '{l_bar}{bar}| {n_fmt}/{total_fmt} [elapsed: {elapsed} remaining: {remaining}]' # keeping old function for compatability def stitch(_hash_a,_hash_b, stitch_min=1, stitch_max=20, filter_id=None): o = _stitch(_hash_a, _hash_b, stitch_min, stitch_max) return (*o["seq"],*o["mtx"]) def _stitch(_hash_a,_hash_b, stitch_min=1, stitch_max=20): _seq, _mtx, _lab, _delta_gene = [[],[]],[[],[]],[[],[]],[] TOTAL = len(_hash_a["_lab_to_hash"]) with tqdm.notebook.tqdm(total=TOTAL, bar_format=TQDM_BAR_FORMAT) as pbar: pbar.set_description("STITCHING") H_A = np.asarray(list(_hash_a["_hash_to_lab"].keys())) H_B = np.asarray(list(_hash_b["_hash_to_lab"].keys())) def hit(h,H): h = np.asarray(h) match = np.abs(h[:,None]-H[None,:]).min(0) match_min = match.min() if match_min >= stitch_min and match_min <= stitch_max: return True,H[match.argmin()],match_min else: return False,None,None for n,(l_a,h_a) in enumerate(_hash_a["_lab_to_hash"].items()): chk_b, h_b, dg = hit(h_a,H_B) if chk_b: l_b = _hash_b["_hash_to_lab"][h_b] h_b = _hash_b["_lab_to_hash"][l_b] chk_c, h_c, _ = hit(h_b,H_A) if chk_c and _hash_a["_hash_to_lab"][h_c] == l_a: _seq[0].append(_hash_a["_lab_to_seq"][l_a]) _mtx[0].append(_hash_a["_lab_to_mtx"][l_a]) _lab[0].append(l_a) _seq[1].append(_hash_b["_lab_to_seq"][l_b]) _mtx[1].append(_hash_b["_lab_to_mtx"][l_b]) _lab[1].append(l_b) _delta_gene.append(dg) pbar.update() return {"seq":_seq, "mtx":_mtx, "lab":_lab, "delta_gene":_delta_gene}