import numpy as np import torch import torch.nn.utils.rnn as rnn_utils def Data2EqlTensor(lines,max_len): # aa_dict = {'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} 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} padding_key = '[PAD]' default_padding_value = 1 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") print('default_padding_value:',default_padding_value) long_pep_counter=0 pep_codes=[] ids = [] pad_flag = 1 for id,pep in lines: ids.append(id) x = len(pep) # 将第一个长度"+str(max_len)+':',long_pep_counter) data = rnn_utils.pad_sequence(pep_codes,batch_first=True,padding_value=dict_padding_value) return data,ids def Seqs2EqlTensor(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 / protbert / default ,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} # aa_dict = {'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} ## 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=[] pos_count = 0 neg_count = 0 for line in lines: pep,label = line.split(",") labels.append(int(label)) if int(label) == int(1): pos_count+=1 else: neg_count+=1 seq_len = len(pep) if seq_len <= max_len: current_pep=[] for aa in pep: 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 = pep[0:int(max_len/2)] pep_tail = pep[int(seq_len-int(max_len/2)):int(seq_len)] 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 > {}:{},postive sample:{},negative sample:{}".format(max_len,long_pep_counter,pos_count,neg_count)) data = rnn_utils.pad_sequence(pep_codes,batch_first=True,padding_value=dict_padding_value) return data,torch.tensor(labels) def Numseq2OneHot(numseq): OneHot = [] for seq in numseq: len_seq = len(seq) seq = seq.cpu().numpy() x = torch.zeros(len_seq,20) for i in range(len_seq): x[i][seq[i]-1] = 1 OneHot.append(np.array(x)) return torch.tensor(np.array(OneHot)) 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 blosum62 = { '1': [4, -1, -2, -2, 0, -1, -1, 0, -2, -1, -1, -1, -1, -2, -1, 1, 0, -3, -2, 0], # A '15': [-1, 5, 0, -2, -3, 1, 0, -2, 0, -3, -2, 2, -1, -3, -2, -1, -1, -3, -2, -3], # R '12': [-2, 0, 6, 1, -3, 0, 0, 0, 1, -3, -3, 0, -2, -3, -2, 1, 0, -4, -2, -3], # N '3': [-2, -2, 1, 6, -3, 0, 2, -1, -1, -3, -4, -1, -3, -3, -1, 0, -1, -4, -3, -3], # D '2': [0, -3, -3, -3, 9, -3, -4, -3, -3, -1, -1, -3, -1, -2, -3, -1, -1, -2, -2, -1], # C '14': [-1, 1, 0, 0, -3, 5, 2, -2, 0, -3, -2, 1, 0, -3, -1, 0, -1, -2, -1, -2], # Q '4': [-1, 0, 0, 2, -4, 2, 5, -2, 0, -3, -3, 1, -2, -3, -1, 0, -1, -3, -2, -2], # E '6': [0, -2, 0, -1, -3, -2, -2, 6, -2, -4, -4, -2, -3, -3, -2, 0, -2, -2, -3, -3], # G '7': [-2, 0, 1, -1, -3, 0, 0, -2, 8, -3, -3, -1, -2, -1, -2, -1, -2, -2, 2, -3], # H '8': [-1, -3, -3, -3, -1, -3, -3, -4, -3, 4, 2, -3, 1, 0, -3, -2, -1, -3, -1, 3], # I '10': [-1, -2, -3, -4, -1, -2, -3, -4, -3, 2, 4, -2, 2, 0, -3, -2, -1, -2, -1, 1], # L '9': [-1, 2, 0, -1, -3, 1, 1, -2, -1, -3, -2, 5, -1, -3, -1, 0, -1, -3, -2, -2], # K '11': [-1, -1, -2, -3, -1, 0, -2, -3, -2, 1, 2, -1, 5, 0, -2, -1, -1, -1, -1, 1], # M '5': [-2, -3, -3, -3, -2, -3, -3, -3, -1, 0, 0, -3, 0, 6, -4, -2, -2, 1, 3, -1], # F '13': [-1, -2, -2, -1, -3, -1, -1, -2, -2, -3, -3, -1, -2, -4, 7, -1, -1, -4, -3, -2], # P '16': [1, -1, 1, 0, -1, 0, 0, 0, -1, -2, -2, 0, -1, -2, -1, 4, 1, -3, -2, -2], # S '17': [0, -1, 0, -1, -1, -1, -1, -2, -2, -1, -1, -1, -1, -2, -1, 1, 5, -2, -2, 0], # T '19': [-3, -3, -4, -4, -2, -2, -3, -2, -2, -3, -2, -3, -1, 1, -4, -3, -2, 11, 2, -3], # W '20': [-2, -2, -2, -3, -2, -1, -2, -3, 2, -1, -1, -2, -1, 3, -3, -2, -2, 2, 7, -1], # Y '18': [0, -3, -3, -3, -1, -2, -2, -3, -3, 3, 1, -2, 1, -1, -2, -2, 0, -3, -1, 4], # V '0': [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], # - } def get_blosum62(seq): # 使用列表推导式和字典get方法代替循环 seq = seq.tolist() seq2b62 = np.array([blosum62.get(str(i)) for i in seq]) return seq2b62 def seqs2blosum62(sequences): evolution = np.array([get_blosum62(seq) for seq in sequences],dtype=float) return torch.from_numpy(evolution)