--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/phage_host_prediction/process_raw_data.py	Fri Apr 02 10:11:13 2021 +0000
@@ -0,0 +1,385 @@
+"""
+https://www.ncbi.nlm.nih.gov/Sequin/acc.html
+https://www.ncbi.nlm.nih.gov/books/NBK21091/table/ch18.T.refseq_accession_numbers_and_mole/?report=objectonly
+"""
+
+
+class PhageBacteriaData:
+
+	def __init__(self, dataset=None):
+		"""
+		Imports a dataset from NCBI Virus, where the columns are Phage ID, Phage Name, Bacteria Name, Bacteria ID.
+		If a phage entry does not have a bacteria associated, it is deleted
+		:param dataset:
+		"""
+		import pandas as pd
+		import json
+		self.listBacID = []
+		if dataset is None:
+			file = False
+			while not file:
+				try:
+					name = input('File name: ')
+					self.data = pd.read_csv('files/' + name, header=0, index_col=0)
+					file = True
+				except:
+					print('Couldn\'t find file')
+		else:
+			self.data = pd.read_csv('files/' + dataset, header=0, index_col=0)
+			self.data = self.data.dropna(how='any')
+			self.data = self.data[self.data['Host'] != 'unclassified bacterium']
+			index_remove = []
+			for i in range(len(self.data)):
+				if 'uncultured' in self.data.iloc[i]['Species']:
+					index_remove.append(i)
+				elif 'virus' not in self.data.iloc[i]['Species'] and 'phage' not in self.data.iloc[i]['Species']:
+					index_remove.append(i)
+			self.data = self.data.drop(self.data.index[index_remove])
+			index_remove = []
+			for i in range(len(self.data)):
+				temp = self.data['Host'][i].split(' ')
+				if len(temp) <= 1:
+					index_remove.append(i)
+			self.data = self.data.drop(self.data.index[index_remove])
+		if 'Host_ID' not in self.data.columns:
+			temp = []
+			for i in self.data.index:
+				temp.append([])
+			self.data['Host_ID'] = temp
+		try:
+			with open('files/searched_accessions', 'r') as f:
+				self.searched = json.loads(f.read())
+		except:
+			self.searched = {}
+
+	def addPhageName(self):
+		"""
+		Using the entrez service, from NCBI, for each phage the name is added, from its features.
+		:return:
+		"""
+		from Bio import Entrez
+		from Bio import SeqIO
+		Entrez.email = "pedro_araujo97@hotmail.com"
+		listNames = []
+		with Entrez.efetch(db="nucleotide", rettype="gb", retmode="text", id=self.data.index) as handle:
+			for seq_record in SeqIO.parse(handle, "gb"):
+				listNames.append(seq_record.annotations['organism'])
+		self.data['Species'] = listNames
+
+	def addBacteriaName(self):
+		"""
+		Using the entrez service, from NCBI, for each phage the infecting bacteria name is added, from its features.
+		:return:
+		"""
+		from Bio import Entrez
+		from Bio import SeqIO
+		Entrez.email = "pedro_araujo97@hotmail.com"
+		for phage in self.data.index:
+			with Entrez.efetch(db="nucleotide", rettype="gb", retmode="text", id=phage) as handle:
+				seq_record = SeqIO.read(handle, "gb")
+				try:
+					if len(seq_record.features[0].qualifiers['host'][0].split(' ')) > 2:
+						self.data.loc[phage, 'Host'] = seq_record.features[0].qualifiers['host'][0]
+				except:
+					if len(seq_record.features[0].qualifiers['lab_host'][0].split(' ')) > 2:
+						self.data.loc[phage, 'Host'] = seq_record.features[0].qualifiers['lab_host'][0]
+		self.save_data()
+
+	def addBacteriaGenome(self):
+		"""
+		For each phage, the associated scientific articles in pubmed are looked. From theses pubmed articles, all associated IDs are extracted.
+		If the ID corresponds to a bacterial strain, its accession ID is added to the Bacteria ID column.
+		:return:
+		"""
+		from Bio import Entrez
+		import ast
+		import pickle
+		from pathlib import Path
+		Entrez.email = "pedro_araujo97@hotmail.com"
+		my_file = Path("files/searched_hosts")
+		if my_file.is_file():
+			with open('files/searched_hosts', 'rb') as f:
+				list_done = pickle.load(f)
+		else:
+			list_done = []
+		count = 0
+		try:
+			for phageID in self.data.index:
+				if phageID in list_done: continue
+				listBactID = ast.literal_eval(self.data.loc[phageID, 'Host_ID'])
+				try:
+					with Entrez.elink(dbfrom='nuccore', db='pubmed', id=phageID) as handle:
+						pubmed = Entrez.read(handle)
+					for i in pubmed[0]['LinkSetDb']:
+						if 'weighted' not in i["LinkName"]:
+							for link in i["Link"]:
+								try:
+									with Entrez.elink(dbfrom='pubmed', db="nucleotide", id=link['Id']) as handle:
+										genomes = Entrez.read(handle)
+									for i in genomes[0]['LinkSetDb']:
+										if 'weighted' not in i['LinkName']:
+											for id in i['Link']:
+												with Entrez.esummary(db='nucleotide', id=id['Id']) as handle:
+													bacorg = Entrez.read(handle)
+													if bacorg[0]['Caption'] != phageID and 'phage' not in bacorg[0][
+														'Title'].lower() \
+															and bacorg[0][
+														'AccessionVersion'] not in listBactID and 'cds' not in \
+															bacorg[0]['Title'].lower() and 'shotgun' not in bacorg[0][
+														'Title'].lower():
+														if any(z in bacorg[0]['AccessionVersion'][:3] for z in
+															   ['NC_', 'AC_', 'NZ_', 'CP', 'AE', 'CY', 'AP']):
+															listBactID.append(bacorg[0]['AccessionVersion'])
+															self.searched[bacorg[0]['AccessionVersion']] = 'yes'
+															count += 1
+														elif not any(z in bacorg[0]['AccessionVersion'][:3] for z in
+																	 ['MN', 'FM', 'MQ', 'MR', 'MK', 'AB', 'MF', 'KP',
+																	  'NM_', 'KC', 'MH', 'AY', 'FN', 'AY']) \
+																and 'complete' in bacorg[0]['Title'].lower():
+															if bacorg[0]['AccessionVersion'] in self.searched.keys():
+																add = self.searched[bacorg[0]['AccessionVersion']]
+															else:
+																add = input('Check ' + bacorg[0][
+																	'AccessionVersion'] + '\nDo you wish to add it? (yes/no)')
+															if 'y' in add.lower():
+																listBactID.append(bacorg[0]['AccessionVersion'])
+																self.searched[bacorg[0]['AccessionVersion']] = 'yes'
+																count += 1
+															else:
+																self.searched[bacorg[0]['AccessionVersion']] = 'no'
+								except:
+									pass
+				except:
+					pass
+				self.data.loc[phageID, 'Host_ID'] = listBactID
+				list_done.append(phageID)
+				with open('files/searched_hosts', 'wb') as f:
+					pickle.dump(list_done, f)
+				self.save_data()
+				print(phageID)
+		except:
+			print('Bacterial host name missing. Searching from phage id')
+			pass
+		print('For future reference,', count, "new bacterial ID's were added.")
+		self.save_data()
+
+	def checkAbstracts(self):
+		"""
+		For each phage, the associated scientific articles in pubmed are looked. From theses pubmed articles, the abstracted is searched for mentions of bacterial strains.
+		If bacterial strains are found, its accession IDs are added to the Bacteria ID column.
+		:return:
+		"""
+		from Bio import Entrez
+		import re
+		import ast
+		Entrez.email = 'pedro_araujo97@hotmail.com'
+		count = 0
+		for phageID in self.data.index:
+			if len(self.data.loc[phageID, 'Host'].split()) < 3:
+				with Entrez.elink(dbfrom='nuccore', db='pubmed', id=phageID) as handle:
+					pubmed = Entrez.read(handle)
+				listBactID = ast.literal_eval(self.data.loc[phageID, 'Host_ID'])
+				for i in pubmed[0]['LinkSetDb']:
+					if 'weighted' not in i["LinkName"]:
+						for link in i["Link"]:
+							try:
+								with Entrez.efetch(db="pubmed", rettype="medline", retmode="xml",
+												   id=link['Id']) as handle:
+									article = Entrez.read(handle)
+								abstract = \
+								article['PubmedArticle'][0]['MedlineCitation']['Article']['Abstract']['AbstractText'][0]
+								x = re.findall('\w{0,1}[A-Z]{1,5}[0-9]{1,5}[-,:]{0,1}[A-Z]{0,5}[1-9]{0,5}', abstract)
+								for i in range(len(x)):
+									x[i] = x[i].strip(',;')
+								x = list(set(x))
+								for i in x:
+									if 'ORF' in i:
+										x.remove(i)
+								for strain in x:
+									with Entrez.esearch(db='nucleotide', term='((((' + self.data.loc[
+										phageID, 'Host'] + ' ' + strain + ' AND complete sequence) NOT shotgun[Title]) NOT phage[Title]) NOT cds[Title]) NOT gene[Title]',
+														idtype="acc") as handle:
+										species = Entrez.read(handle)
+										strains = species['IdList']
+										for i in strains:
+											if any(z in i for z in ['NC_', 'NZ_', 'AC_', 'CP', 'AE', 'CY',
+																	'AP']) and i not in listBactID:
+												listBactID.append(i)
+												self.searched[i] = 'yes'
+												count += 1
+											elif not any(z in i[:3] for z in
+														 ['MN', 'FM', 'MQ', 'MR', 'MK', 'AB', 'MF', 'KP', 'NM_', 'KC',
+														  'MH', 'AY', 'FN', 'AY']) and i not in listBactID:
+												if i in self.searched.keys():
+													add = self.searched[i]
+												else:
+													add = input('Check ' + i + '\nDo you wish to add it? (yes/no)')
+												if 'y' in add.lower():
+													listBactID.append(i)
+													self.searched[i] = 'yes'
+													count += 1
+												else:
+													self.searched = 'no'
+							except:
+								pass
+				self.data.loc[phageID, 'Host_ID'] = listBactID
+		print('For future reference,', count, "new bacterial ID's were added.")
+		self.save_data()
+
+	def saveAbstracts(self):
+		"""
+		For each phage, the associated scientific articles in pubmed are looked.
+		From theses pubmed articles, the abstracted is saved in a dictionary structure, where each phage ID is associated with a list of abstracts.
+		These abstracts can be used for later processing.
+		:return:
+		"""
+		from Bio import Entrez
+		import json
+		Entrez.email = 'pedro_araujo97@hotmail.com'
+		dicPhageAbstracts = {}
+
+		for phageID in self.data.index:
+			print(phageID, end='\n')
+			dicPhageAbstracts[phageID] = []
+			with Entrez.elink(dbfrom='nuccore', db='pubmed', id=phageID) as handle:
+				pubmed = Entrez.read(handle)
+			lista = []
+			for i in pubmed[0]['LinkSetDb']:
+				if 'weighted' not in i["LinkName"]:
+					for link in i["Link"]:
+						try:
+							with Entrez.efetch(db="pubmed", rettype="medline", retmode="xml", id=link['Id']) as handle:
+								article = Entrez.read(handle)
+							abstract = \
+							article['PubmedArticle'][0]['MedlineCitation']['Article']['Abstract']['AbstractText'][0]
+							dicPhageAbstracts[phageID].append([link['Id'], abstract])
+						except:
+							pass
+		with open('files/phageAbstracts.json', 'w') as f:
+			json.dump(dicPhageAbstracts, f)
+
+	def searchBacName(self):
+		from Bio import Entrez
+		import ast
+		Entrez.email = "pedro_araujo97@hotmail.com"
+		count = 0
+		for phageID in self.data.index:
+			if len(self.data.loc[phageID, 'Host'].split()) > 2:
+				listBactID = ast.literal_eval(self.data.loc[phageID, 'Host_ID'])
+				with Entrez.esearch(db='nucleotide', term='((((' + self.data.loc[
+					phageID, 'Host'] + ' AND complete sequence) NOT shotgun[Title]) NOT phage[Title]) NOT cds[Title]) NOT gene[Title]',
+									idtype="acc") as handle:
+					species = Entrez.read(handle)
+					strains = species['IdList']
+					for j in strains:
+						if any(z in j[:3] for z in
+							   ['NC_', 'NZ_', 'AC_', 'CP', 'AE', 'CY', 'AP']) and j not in listBactID:
+							listBactID.append(j)
+							self.searched[j] = 'yes'
+							count += 1
+						elif not any(z in j[:3] for z in
+									 ['MN', 'FM', 'MQ', 'MR', 'MK', 'AB', 'MF', 'KP', 'NM_', 'KC', 'MH', 'AY', 'FN',
+									  'AY']) and j not in listBactID:
+							if j in self.searched.keys():
+								add = self.searched[j]
+							else:
+								add = input('Check ' + j + '\nDo you wish to add it? (yes/no)')
+							if 'y' in add.lower():
+								listBactID.append(j)
+								self.searched[j] = 'yes'
+								count += 1
+							else:
+								self.searched[j] = 'no'
+				self.data.loc[phageID, 'Host_ID'] = listBactID
+		print('For future reference,', count, "new bacterial ID's were added.")
+		self.save_data()
+
+	def createListBacID(self, lower=0, upper=100):
+		"""
+		More sequential than previous methods. Maybe include every single one...
+		:param lower: lower index from the phage list (numeric)
+		:param upper: upper index from the phage list (numeric)
+		:return:
+		"""
+		from Bio import Entrez
+		Entrez.email = 'pedro_araujo97@hotmail.com'
+		for i in range(lower, upper):
+			phageID = self.data.index[i]
+			BactID = []
+			name = test.data.loc[phageID]['Bacteria Name']
+			try:
+				if name != 'unclassified bacterium' and not name != name:  # Verificação de hosts válidos
+					with Entrez.elink(dbfrom='nuccore', db='pubmed', id=phageID) as handle:
+						pubmed = Entrez.read(handle)
+					for link in pubmed[0]["LinkSetDb"][0]["Link"]:
+						try:
+							with Entrez.elink(dbfrom='pubmed', db="nucleotide", id=link['Id']) as handle:
+								genomes = Entrez.read(handle)
+							for id in genomes[0]['LinkSetDb'][0]['Link']:
+								with Entrez.esummary(db='nucleotide', id=id['Id']) as handle:
+									bacorg = Entrez.read(handle)
+									if 'NC_' in bacorg[0]['AccessionVersion'] or 'NZ_' in bacorg[0]['AccessionVersion']:
+										if bacorg[0]['Caption'] != phageID:
+											BactID.append(bacorg[0]['AccessionVersion'])
+						except:
+							pass
+				else:
+					pass
+			except:
+				pass
+			self.listBacID.append(BactID)
+
+	def check_bacteria(self):
+		from Bio import Entrez
+		from Bio import SeqIO
+		import ast
+		Entrez.email = "pedro_araujo97@hotmail.com"
+		all_bact = []
+		for i in self.data.index:
+			for bact in ast.literal_eval(self.data.loc[i, 'Host_ID']):
+				if bact[:-2] not in all_bact:
+					all_bact.append(bact[:-2])
+		list_remove = []
+		for bact in all_bact:
+			if bact not in list_remove:
+				try:
+					with Entrez.efetch(db="nucleotide", rettype="gb", retmode="text", id=bact) as handle:
+						seq_record = SeqIO.read(handle, "gb")
+					if not any(i in seq_record.description.lower() for i in ['pneumoniae', 'coli', 'baumannii']) or not any(i in seq_record.description.lower() for i in ['escherichia', 'acinetobacter', 'klebsiella']) \
+							or 'phage' in seq_record.description.lower() or 'virus' in seq_record.description.lower():
+						list_remove.append(bact)
+				except:
+					list_remove.append(bact)
+		print(list_remove)
+		for phage in self.data.index:
+			listBactID = ast.literal_eval(self.data.loc[phage, 'Host_ID'])
+			for bact in listBactID:
+				if bact[:-2] in list_remove:
+					listBactID.remove(bact)
+			self.data.loc[phage, 'Host_ID'] = listBactID
+		self.data.to_csv('files/NCBI_Phage_Bacteria_Data.csv')
+
+	def save_data(self):
+		"""
+		Saves the data in csv format.
+		:return:
+		"""
+		import json
+		self.data.to_csv('files/NCBI_Phage_Bacteria_Data.csv')
+		with open('files/searched_accessions', 'w') as f:
+			json.dump(self.searched, f)
+
+
+if __name__ == '__main__':
+	test = PhageBacteriaData('NCBI_Phage_Bacteria_Data.csv')  # sequences
+	test.addBacteriaName()
+	test.addBacteriaGenome()
+	test.searchBacName()  # 2266 bacteria added
+	test.checkAbstracts()
+	test.searchBacName()
+	# test.createListBacID(0, 100)
+	# test.data = test.data.iloc[:, 0:3]
+	test.check_bacteria()
+	test.save_data()
+# test.extractProtein()
+# test.importProtein('Phage')