I want to extract protein sequences and their corresponding secondary structure from any Protein Data bank, say RCSB. I just need short sequences and their secondary structure. Something like,
ATRWGUVT Helix
It is fine even if the sequences are long, but I want a tag at the end that denotes its secondary structure. Is there any programming tool or anything available for this.
As I've shown above I want only this much minimal information. How can I achieve this?
from Bio.PDB import *
from distutils import spawn
Extract sequence:
def get_seq(pdbfile):
p = PDBParser(PERMISSIVE=0)
structure = p.get_structure('test', pdbfile)
ppb = PPBuilder()
seq = ''
for pp in ppb.build_peptides(structure):
seq += pp.get_sequence()
return seq
Extract secondary structure with DSSP as explained earlier:
def get_secondary_struc(pdbfile):
# get secondary structure info for whole pdb.
if not spawn.find_executable("dssp"):
sys.stderr.write('dssp executable needs to be in folder')
sys.exit(1)
p = PDBParser(PERMISSIVE=0)
ppb = PPBuilder()
structure = p.get_structure('test', pdbfile)
model = structure[0]
dssp = DSSP(model, pdbfile)
count = 0
sec = ''
for residue in model.get_residues():
count = count + 1
# print residue,count
a_key = list(dssp.keys())[count - 1]
sec += dssp[a_key][2]
print sec
return sec
This should print both sequence and secondary structure.
You can use DSSP.
The output of DSSP is explained extensively under 'explanation'. The very short summary of the output is:
H = α-helix
B = residue in isolated β-bridge
E = extended strand, participates in β ladder
G = 3-helix (310 helix)
I = 5 helix (π-helix)
T = hydrogen bonded turn
S = bend
Related
I'm self study of Python and it's my first code.
I'm working for analyze logs from the servers. Usually I need analyze full day logs. I created script (this is example, simple logic) just for check speed. If I use normal coding the duration of analyzing 20mil rows about 12-13 minutes. I need 200mil rows by 5 min.
What I tried:
Use multiprocessing (met issue with share memory, think that fix it). But as the result - 300K rows = 20 sec and no matter how many processes. (PS: Also need control processors count in advance)
Use threading (I found that it's not give any speed, 300K rows = 2 sec. But normal code same, 300K = 2 sec)
Use asyncio (I think that script is slow because need reads many files). Result same as threading - 300K = 2 sec.
Finally I think that all three my script incorrect and didn't work correctly.
PS: I try to avoid use specific python modules (like pandas) because in this case it will be more difficult to execute on different servers. Better to use common lib.
Please help to check 1st - multiprocessing.
import csv
import os
from multiprocessing import Process, Queue, Value, Manager
file = {"hcs.log", "hcs1.log", "hcs2.log", "hcs3.log"}
def argument(m, a, n):
proc_num = os.getpid()
a_temp_m = a["vod_miss"]
a_temp_h = a["vod_hit"]
with open(os.getcwd() + '/' + m, newline='') as hcs_1:
hcs_2 = csv.reader(hcs_1, delimiter=' ')
for j in hcs_2:
if j[3].find('MISS') != -1:
a_temp_m[n] = a_temp_m[n] + 1
elif j[3].find('HIT') != -1:
a_temp_h[n] = a_temp_h[n] + 1
a["vod_miss"][n] = a_temp_m[n]
a["vod_hit"][n] = a_temp_h[n]
if __name__ == '__main__':
procs = []
manager = Manager()
vod_live_cuts = manager.dict()
i = "vod_hit"
ii = "vod_miss"
cpu = 1
n = 1
vod_live_cuts[i] = manager.list([0] * cpu)
vod_live_cuts[ii] = manager.list([0] * cpu)
for m in file:
proc = Process(target=argument, args=(m, vod_live_cuts, (n-1)))
procs.append(proc)
proc.start()
if n >= cpu:
n = 1
proc.join()
else:
n += 1
[proc.join() for proc in procs]
[proc.close() for proc in procs]
I'm expect, each file by def argument will be processed by independent process and finally all results will be saved in dict vod_live_cuts. For each process I added independent list in dict. I think it will help cross operation for use this parameter. But maybe it's wrong way :(
using IPC is costly, so only use "shared objects" for saving the final result, not for intermediate results while parsing the file.
limiting the number of processes is done by using a multiprocessing.Pool, the following code uses it to reach the max hard-disk speed, you only need to post-process the results.
you can only parse data as fast as your HDD can read it (typically 30-80 MB/s), so if you need to improve the performance further you should use SSD or RAID0 for higher disk speed, you cannot get much faster than this without changing your hardware.
import csv
import os
from multiprocessing import Process, Queue, Value, Manager, Pool
file = {"hcs.log", "hcs1.log", "hcs2.log", "hcs3.log"}
def argument(m, a):
proc_num = os.getpid()
a_temp_m_n = 0 # make it local to process
a_temp_h_n = 0 # as shared lists use IPC
with open(os.getcwd() + '/' + m, newline='') as hcs_1:
hcs_2 = csv.reader(hcs_1, delimiter=' ')
for j in hcs_2:
if j[3].find('MISS') != -1:
a_temp_m_n = a_temp_m_n + 1
elif j[3].find('HIT') != -1:
a_temp_h_n = a_temp_h_n + 1
a["vod_miss"].append(a_temp_m_n)
a["vod_hit"].append(a_temp_h_n)
if __name__ == '__main__':
manager = Manager()
vod_live_cuts = manager.dict()
i = "vod_hit"
ii = "vod_miss"
cpu = 1
vod_live_cuts[i] = manager.list()
vod_live_cuts[ii] = manager.list()
with Pool(cpu) as pool:
tasks = []
for m in file:
task = pool.apply_async(argument, args=(m, vod_live_cuts))
tasks.append(task)
for task in tasks:
task.get()
print(list(vod_live_cuts[i]))
print(list(vod_live_cuts[ii]))
I am new to programming and used Google OR-tools to create my VRP model. In my current model, I have included a general time window and capacity constraint per vehicle, creating a capacitated vehicle routing problem with time windows. I followed the OR-tools guides which contains a maximum travel duration for each vehicle.
However, I want to include a maximum travel duration for the sum of all routes, whereas the maximum travel duration for each vehicle does not matter (so I set it to 100.000). Accorddingly, I want to create something in the model/solution printer that tells me which amount of addresses could not be visited due to the constraint on the maximum travel duration for the sum of all routes. From the examples I have seen I think it would be kind of easy, but my knowledge on programming is fairly limited, so my attempts had no succes. Can anyone help me?
import pandas as pd
import openpyxl
import numpy as np
import math
from random import sample
from ortools.constraint_solver import routing_enums_pb2
from ortools.constraint_solver import pywrapcp
from scipy.spatial.distance import squareform, pdist
from haversine import haversine
#STEP - create data
# import/read excel file
data = pd.read_excel(r'C:\Users\Jean-Paul\Documents\Thesis\OR TOOLS\Data.xlsx', engine = 'openpyxl')
df = pd.DataFrame(data, columns= ['number','lat','lng']) # create dataframe with 10805 addresses + address of the depot
#print (df)
# randomly sample X addresses from the dataframe and their corresponding number/latitude/longtitude
df_sample = df.sample(n=100)
#print (df_data)
# read first row of the excel file (= coordinates of the depot)
df_depot = pd.DataFrame(data, columns= ['number','lat','lng']).iloc[0:1]
#print (df_depot)
# combine dataframe of depot and sample into one dataframe
df_data = pd.concat([df_depot, df_sample], ignore_index=True, sort=False)
#print (df_data)
#STEP - create distance matrix data
# determine distance between latitude and longtitude
df_data.set_index('number', inplace=True)
matrix_distance = pd.DataFrame(squareform(pdist(df_data, metric=haversine)), index=df_data.index, columns=df_data.index)
matrix_list = np.array(matrix_distance)
#print (matrix_distance) # create table of distances between addresses including headers
#print (matrix_list) # converting table to list of lists and exclude headers
#STEP - create time matrix data
travel_time = matrix_list / 15 * 60 # divide distance by travel speed 20 km/h and multiply by 60 minutes
#print (travel_time) # converting distance matrix to travel time matrix
#STEP - create time window data
# create list for each sample - couriers have to visit this address within 0-X minutes of time using a list of lists
window_range = []
for i in range(len(df_data)):
list = [0, 240]
window_range.append(list) # create list of list with a time window range for each address
#print (window_range)
#STEP - create demand data
# create list for each sample - all addresses demand 1 parcel except the depot
demand_range = []
for i in range(len(df_data.iloc[0:1])):
list = 0
demand_range.append(list)
for j in range(len(df_data.iloc[1:])):
list2 = 1
demand_range.append(list2)
#print (demand_range)
#STEP - create fleet size data # amount of vehicles in the fleet
fleet_size = 6
#print (fleet_size)
#STEP - create capacity data for each vehicle
fleet_capacity = []
for i in range(fleet_size): # capacity per vehicle
list = 20
fleet_capacity.append(list)
#print (fleet_capacity)
#STEP - create data model that stores all data for the problem
def create_data_model():
data = {}
data['time_matrix'] = travel_time
data['time_windows'] = window_range
data['num_vehicles'] = fleet_size
data['depot'] = 0 # index of the depot
data['demands'] = demand_range
data['vehicle_capacities'] = fleet_capacity
return data
#STEP - creating the solution printer
def print_solution(data, manager, routing, solution):
"""Prints solution on console."""
print(f'Objective: {solution.ObjectiveValue()}')
time_dimension = routing.GetDimensionOrDie('Time')
total_time = 0
for vehicle_id in range(data['num_vehicles']):
index = routing.Start(vehicle_id)
plan_output = 'Route for vehicle {}:\n'.format(vehicle_id)
while not routing.IsEnd(index):
time_var = time_dimension.CumulVar(index)
plan_output += '{0} Time({1},{2}) -> '.format(
manager.IndexToNode(index), solution.Min(time_var),
solution.Max(time_var))
index = solution.Value(routing.NextVar(index))
time_var = time_dimension.CumulVar(index)
plan_output += '{0} Time({1},{2})\n'.format(manager.IndexToNode(index),
solution.Min(time_var),
solution.Max(time_var))
plan_output += 'Time of the route: {}min\n'.format(
solution.Min(time_var))
print(plan_output)
total_time += solution.Min(time_var)
print('Total time of all routes: {}min'.format(total_time))
#STEP - create the VRP solver
def main():
# instantiate the data problem
data = create_data_model()
# create the routing index manager
manager = pywrapcp.RoutingIndexManager(len(data['time_matrix']),
data['num_vehicles'], data['depot'])
# create routing model
routing = pywrapcp.RoutingModel(manager)
#STEP - create demand callback and dimension for capacity
# create and register a transit callback
def demand_callback(from_index):
"""Returns the demand of the node."""
# convert from routing variable Index to demands NodeIndex
from_node = manager.IndexToNode(from_index)
return data['demands'][from_node]
demand_callback_index = routing.RegisterUnaryTransitCallback(
demand_callback)
routing.AddDimensionWithVehicleCapacity(
demand_callback_index,
0, # null capacity slack
data['vehicle_capacities'], # vehicle maximum capacities
True, # start cumul to zero
'Capacity')
#STEP - create time callback
# create and register a transit callback
def time_callback(from_index, to_index):
"""Returns the travel time between the two nodes."""
# convert from routing variable Index to time matrix NodeIndex
from_node = manager.IndexToNode(from_index)
to_node = manager.IndexToNode(to_index)
return data['time_matrix'][from_node][to_node]
transit_callback_index = routing.RegisterTransitCallback(time_callback)
# define cost of each Arc (costs in terms of travel time)
routing.SetArcCostEvaluatorOfAllVehicles(transit_callback_index)
# STEP - create a dimension for the travel time (TIMEWINDOW) - dimension keeps track of quantities that accumulate over a vehicles route
# add time windows constraint
time = 'Time'
routing.AddDimension(
transit_callback_index,
2, # allow waiting time (does not have an influence in this model)
100000, # maximum total route lenght in minutes per vehicle (does not have an influence because of capacity constraint)
False, # do not force start cumul to zero
time)
time_dimension = routing.GetDimensionOrDie(time)
# add time window constraints for each location except depot
for location_idx, time_window in enumerate(data['time_windows']):
if location_idx == data['depot']:
continue
index = manager.NodeToIndex(location_idx)
time_dimension.CumulVar(index).SetRange(time_window[0], time_window[1])
# add time window constraint for each vehicle start node
depot_idx = data['depot']
for vehicle_id in range(data['num_vehicles']):
index = routing.Start(vehicle_id)
time_dimension.CumulVar(index).SetRange(
data['time_windows'][depot_idx][0],
data['time_windows'][depot_idx][1])
#STEP - instantiate route start and end times to produce feasible times
for i in range(data['num_vehicles']):
routing.AddVariableMinimizedByFinalizer(
time_dimension.CumulVar(routing.Start(i)))
routing.AddVariableMinimizedByFinalizer(
time_dimension.CumulVar(routing.End(i)))
#STEP - setting default search parameters and a heuristic method for finding the first solution
search_parameters = pywrapcp.DefaultRoutingSearchParameters()
search_parameters.first_solution_strategy = (
routing_enums_pb2.FirstSolutionStrategy.PATH_CHEAPEST_ARC)
#STEP - solve the problem with the serach parameters and print solution
solution = routing.SolveWithParameters(search_parameters)
if solution:
print_solution(data, manager, routing, solution)
if __name__ == '__main__':
main()
See #Mizux's answer, going under-the-hood in the solver to make a summation cost over all vehicle route lengths:
https://stackoverflow.com/a/68756570/13773745
When I run the following code
from transformers import AutoTokenizer, AutoModelForQuestionAnswering
import torch
tokenizer = AutoTokenizer.from_pretrained("bert-large-uncased-whole-word-masking-finetuned-squad")
model = AutoModelForQuestionAnswering.from_pretrained("bert-large-uncased-whole-word-masking-finetuned-squad")
text = r"""
As checked Dis is not yet on boarded to ARB portal, hence we cannot upload the invoices in portal
"""
questions = [
"Dis asked if it is possible to post the two invoice in ARB.I have not access so I wanted to check if you would be able to do it.",
]
for question in questions:
inputs = tokenizer.encode_plus(question, text, add_special_tokens=True, return_tensors="pt")
input_ids = inputs["input_ids"].tolist()[0]
text_tokens = tokenizer.convert_ids_to_tokens(input_ids)
answer_start_scores, answer_end_scores = model(**inputs)
answer_start = torch.argmax(
answer_start_scores
) # Get the most likely beginning of answer with the argmax of the score
answer_end = torch.argmax(answer_end_scores) + 1 # Get the most likely end of answer with the argmax of the score
answer = tokenizer.convert_tokens_to_string(tokenizer.convert_ids_to_tokens(input_ids[answer_start:answer_end]))
print(f"Question: {question}")
print(f"Answer: {answer}\n")
The answer that I get here is:
Question: Dis asked if it is possible to post the two invoice in ARB.I have not access so I wanted to check if you would be able to do it.
Answer: dis is not yet on boarded to ARB portal
How do I get a score for this answer? Score here is very similar to what is I get when I run Question-Answer pipeline .
I have to take this approach since Question-Answer pipeline when used is giving me Key Error for the below code
from transformers import pipeline
nlp = pipeline("question-answering")
context = r"""
As checked Dis is not yet on boarded to ARB portal, hence we cannot upload the invoices in portal.
"""
print(nlp(question="Dis asked if it is possible to post the two invoice in ARB?", context=context))
This is my attempt to get the score. It appears that I cannot figure out what feature.p_mask. So I could not remove the non-context indexes that contribute to the softmax at the moment.
# ... assuming imports and question and context
model_name="deepset/roberta-base-squad2"
tokenizer = AutoTokenizer.from_pretrained(model_name)
model = AutoModelForQuestionAnswering.from_pretrained(model_name)
inputs = tokenizer(question, context,
add_special_tokens=True,
return_tensors='pt')
input_ids = inputs['input_ids'].tolist()[0]
outputs = model(**inputs)
# used to compute score
start = outputs.start_logits.detach().numpy()
end = outputs.end_logits.detach().numpy()
# from source code
# Ensure padded tokens & question tokens cannot belong to the set of candidate answers.
#?? undesired_tokens = np.abs(np.array(feature.p_mask) - 1) & feature.attention_mask
# Generate mask
undesired_tokens = inputs['attention_mask']
undesired_tokens_mask = undesired_tokens == 0.0
# Make sure non-context indexes in the tensor cannot contribute to the softmax
start_ = np.where(undesired_tokens_mask, -10000.0, start)
end_ = np.where(undesired_tokens_mask, -10000.0, end)
# Normalize logits and spans to retrieve the answer
start_ = np.exp(start_ - np.log(np.sum(np.exp(start_), axis=-1, keepdims=True)))
end_ = np.exp(end_ - np.log(np.sum(np.exp(end_), axis=-1, keepdims=True)))
# Compute the score of each tuple(start, end) to be the real answer
outer = np.matmul(np.expand_dims(start_, -1), np.expand_dims(end_, 1))
# Remove candidate with end < start and end - start > max_answer_len
max_answer_len = 15
candidates = np.tril(np.triu(outer), max_answer_len - 1)
scores_flat = candidates.flatten()
idx_sort = [np.argmax(scores_flat)]
start, end = np.unravel_index(idx_sort, candidates.shape)[1:]
end += 1
score = candidates[0, start, end-1]
start, end, score = start.item(), end.item(), score.item()
print(tokenizer.decode(input_ids[start:end]))
print(score)
See more source code
Please help me in understanding the difference between how TaggedDocument and LabeledSentence of gensim works. My ultimate goal is Text Classification using Doc2Vec model and any classifier. I am following this blog!
class MyLabeledSentences(object):
def __init__(self, dirname, dataDct={}, sentList=[]):
self.dirname = dirname
self.dataDct = {}
self.sentList = []
def ToArray(self):
for fname in os.listdir(self.dirname):
with open(os.path.join(self.dirname, fname)) as fin:
for item_no, sentence in enumerate(fin):
self.sentList.append(LabeledSentence([w for w in sentence.lower().split() if w in stopwords.words('english')], [fname.split('.')[0].strip() + '_%s' % item_no]))
return sentList
class MyTaggedDocument(object):
def __init__(self, dirname, dataDct={}, sentList=[]):
self.dirname = dirname
self.dataDct = {}
self.sentList = []
def ToArray(self):
for fname in os.listdir(self.dirname):
with open(os.path.join(self.dirname, fname)) as fin:
for item_no, sentence in enumerate(fin):
self.sentList.append(TaggedDocument([w for w in sentence.lower().split() if w in stopwords.words('english')], [fname.split('.')[0].strip() + '_%s' % item_no]))
return sentList
sentences = MyLabeledSentences(some_dir_name)
model_l = Doc2Vec(min_count=1, window=10, size=300, sample=1e-4, negative=5, workers=7)
sentences_l = sentences.ToArray()
model_l.build_vocab(sentences_l )
for epoch in range(15): #
random.shuffle(sentences_l )
model.train(sentences_l )
model.alpha -= 0.002 # decrease the learning rate
model.min_alpha = model_l.alpha
sentences = MyTaggedDocument(some_dir_name)
model_t = Doc2Vec(min_count=1, window=10, size=300, sample=1e-4, negative=5, workers=7)
sentences_t = sentences.ToArray()
model_l.build_vocab(sentences_t)
for epoch in range(15): #
random.shuffle(sentences_t)
model.train(sentences_t)
model.alpha -= 0.002 # decrease the learning rate
model.min_alpha = model_l.alpha
My question is model_l.docvecs['some_word'] is same as model_t.docvecs['some_word']?
Can you provide me weblink of good sources to get a grasp on how TaggedDocument or LabeledSentence works.
LabeledSentence is an older, deprecated name for the same simple object-type to encapsulate a text-example that is now called TaggedDocument. Any objects that have words and tags properties, each a list, will do. (words is always a list of strings; tags can be a mix of integers and strings, but in the common and most-efficient case, is just a list with a single id integer, starting at 0.)
model_l and model_t will serve the same purposes, having trained on the same data with the same parameters, using just different names for the objects. But the vectors they'll return for individual word-tokens (model['some_word']) or document-tags (model.docvecs['somefilename_NN']) will likely be different – there's randomness in Word2Vec/Doc2Vec initialization and training-sampling, and introduced by ordering-jitter from multithreaded training.
I am trying to add more than 70000 new features to a genbank file using biopython.
I have this code:
from Bio import SeqIO
from Bio.SeqFeature import SeqFeature, FeatureLocation
fi = "myoriginal.gbk"
fo = "mynewfile.gbk"
for result in results:
start = 0
end = 0
result = result.split("\t")
start = int(result[0])
end = int(result[1])
for record in SeqIO.parse(original, "gb"):
record.features.append(SeqFeature(FeatureLocation(start, end), type = "misc_feat"))
SeqIO.write(record, fo, "gb")
Results is just a list of lists containing the start and end of each one of the features I need to add to the original gbk file.
This solution is extremely costly for my computer and I do not know how to improve the performance. Any good idea?
You should parse the genbank file just once. Omitting what results contains (I do not know exactly, because there are some missing pieces of code in your example), I would guess something like this would improve performance, modifying your code:
fi = "myoriginal.gbk"
fo = "mynewfile.gbk"
original_records = list(SeqIO.parse(fi, "gb"))
for result in results:
result = result.split("\t")
start = int(result[0])
end = int(result[1])
for record in original_records:
record.features.append(SeqFeature(FeatureLocation(start, end), type = "misc_feat"))
SeqIO.write(record, fo, "gb")