import numpy as np import torch import torch.nn.utils.rnn as rnn_utils def Data2EqlTensor(lines,max_len:int=51,AminoAcid_vocab=None): ''' Args: flie:文件路径 \n max_len:设定转换后的氨基酸序列最大长度 \n vocab_dict:esm or protbert ,默认为按顺序映射的词典 ''' # 只保留20种氨基酸和填充数,其余几种非常规氨基酸均用填充数代替 # 使用 esm和portbert字典时,nn.embedding()的vocab_size = 25 if AminoAcid_vocab =='esm': aa_dict = {'[PAD]': 1, 'L': 4, 'A': 5, 'G': 6, 'V': 7, 'S': 8, 'E': 9, 'R': 10, 'T': 11, 'I': 12, 'D': 13, 'P': 14, 'K': 15, 'Q': 16, 'N': 17, 'F': 18, 'Y': 19, 'M': 20, 'H': 21, 'W': 22, 'C': 23, 'X': 1, 'B': 1, 'U': 1, 'Z': 1, 'O': 1} elif AminoAcid_vocab == 'protbert': aa_dict = {'[PAD]':0,'L': 5, 'A': 6, 'G': 7, 'V': 8, 'E': 9, 'S': 10, 'I': 11, 'K': 12, 'R': 13, 'D': 14, 'T': 15, 'P': 16, 'N': 17, 'Q': 18, 'F': 19, 'Y': 20, 'M': 21, 'H': 22, 'C': 23, 'W': 24, 'X': 0, 'U': 0, 'B': 0, 'Z': 0, 'O': 0} else: aa_dict = {'[PAD]':0,'A':1,'C':2,'D':3,'E':4,'F':5,'G':6,'H':7,'I':8,'K':9,'L':10,'M':11,'N':12,'P':13,'Q':14,'R':15, 'S':16,'T':17,'V':18,'W':19,'Y':20,'U':0,'X':0,'J':0} ## Esm vocab ## protbert vocab padding_key = '[PAD]' default_padding_value = 0 if padding_key in aa_dict: dict_padding_value = aa_dict.get('[PAD]') else: dict_padding_value = default_padding_value print(f"No padding value in the implicit dictionary, set to {default_padding_value} by default") # assert len(lines) % 2 == 0, "Invalid file format. Number of lines should be even." long_pep_counter = 0 pep_codes = [] labels = [] ids = [] pad_flag = 1 for id,pep in lines: ids.append(id) x = len(pep) if x < max_len: current_pep=[] for aa in pep: if aa.upper() in aa_dict.keys(): current_pep.append(aa_dict[aa.upper()]) # 将第一个长度 {}:{}".format(max_len,long_pep_counter)) data = rnn_utils.pad_sequence(pep_codes,batch_first=True,padding_value=dict_padding_value) return data,torch.tensor(labels) def SeqsData2EqlTensor(file_path:str,max_len:int,AminoAcid_vocab=None): ''' Args: flie:文件路径 \n max_len:设定转换后的氨基酸序列最大长度 \n vocab_dict:esm or protbert ,默认为按顺序映射的词典 ''' # 只保留20种氨基酸和填充数,其余几种非常规氨基酸均用填充数代替 # 使用 esm和portbert字典时,nn.embedding()的vocab_size = 25 if AminoAcid_vocab =='esm': aa_dict = {'[PAD]': 1, 'L': 4, 'A': 5, 'G': 6, 'V': 7, 'S': 8, 'E': 9, 'R': 10, 'T': 11, 'I': 12, 'D': 13, 'P': 14, 'K': 15, 'Q': 16, 'N': 17, 'F': 18, 'Y': 19, 'M': 20, 'H': 21, 'W': 22, 'C': 23, 'X': 1, 'B': 1, 'U': 1, 'Z': 1, 'O': 1} elif AminoAcid_vocab == 'protbert': aa_dict = {'[PAD]':0,'L': 5, 'A': 6, 'G': 7, 'V': 8, 'E': 9, 'S': 10, 'I': 11, 'K': 12, 'R': 13, 'D': 14, 'T': 15, 'P': 16, 'N': 17, 'Q': 18, 'F': 19, 'Y': 20, 'M': 21, 'H': 22, 'C': 23, 'W': 24, 'X': 0, 'U': 0, 'B': 0, 'Z': 0, 'O': 0} else: aa_dict = {'[PAD]':0,'A':1,'C':2,'D':3,'E':4,'F':5,'G':6,'H':7,'I':8,'K':9,'L':10,'M':11,'N':12,'P':13,'Q':14,'R':15, 'S':16,'T':17,'V':18,'W':19,'Y':20,'U':0,'X':0,'J':0} ## Esm vocab ## protbert vocab padding_key = '[PAD]' default_padding_value = 0 if padding_key in aa_dict: dict_padding_value = aa_dict.get('[PAD]') else: dict_padding_value = default_padding_value print(f"No padding value in the implicit dictionary, set to {default_padding_value} by default") with open(file_path, 'r') as inf: lines = inf.read().splitlines() assert len(lines) % 2 == 0, "Invalid file format. Number of lines should be even." long_pep_counter=0 pep_codes=[] labels=[] for line in lines: if line[0] == '>': labels.append([int(i) for i in line[1:]]) else: x = len(line) if x < max_len: current_pep=[] for aa in line: if aa.upper() in aa_dict.keys(): current_pep.append(aa_dict[aa.upper()]) pep_codes.append(torch.tensor(current_pep)) #torch.tensor(current_pep) else: pep_head = line[0:int(max_len/2)] pep_tail = line[int(x-int(max_len/2)):int(x)] new_pep = pep_head+pep_tail current_pep=[] for aa in new_pep: current_pep.append(aa_dict[aa]) pep_codes.append(torch.tensor(current_pep)) long_pep_counter += 1 print("length > {}:{}".format(max_len,long_pep_counter)) data = rnn_utils.pad_sequence(pep_codes,batch_first=True,padding_value=dict_padding_value) return data,torch.tensor(labels) def index_alignment(batch,condition_num=0,subtraction_num1=4,subtraction_num2=1): '''将其他蛋白质语言模型的字典索引和默认字典索引进行对齐,保持氨基酸索引只有20个数构成,且范围在[1,20],[PAD]=0或者1 \n "esm"模型,condition_num=1,subtraction_num1=3,subtraction_num2=1; \n "protbert"模型,condition_num=0,subtraction_num1=4 Args: batch:形状为[batch_size,seq_len]的二维张量 \n condition_num:字典中的[PAD]值 \n subtraction_num1:对齐非[PAD]元素所需减掉的差值 \n subtraction_num2:对齐[PAD]元素所需减掉的差值 return: shape:[batch_size,seq_len],dtype=tensor. ''' condition = batch == condition_num # 创建一个张量,形状和batch相同,表示非[PAD]元素要减去的值 subtraction = torch.full_like(batch, subtraction_num1) if condition_num==0: # 使用torch.where()函数来选择batch中为0的元素或者batch减去subtraction中的元素 output = torch.where(condition, batch, batch - subtraction) elif condition_num==1: # 创建一个张量,形状和batch相同,表示[PAD]元素要减去的值 subtraction_2 = torch.full_like(batch, subtraction_num2) output = torch.where(condition, batch-subtraction_2, batch - subtraction) return output