蛋白质PDB文件的下载
包括pdb文件的下载以及预处理
如果数据量较少,可以通过爬虫的方法
#下载PDB文件
pdb_name = ['12asA00']
def downloadPDB(pdb_name):
complex_name = pdb_name.upper()#将蛋白质名称转化为大写
#我们需要将pdbname选取前面四个字符12AS
f = urllib.request.urlopen('http://files.rcsb.org/download/'+complex_name[:-3]+'.pdb')
path_root = 'cath/pdbs/'#定义好下载位置
os.makedirs(path_root, exist_ok=True)#判断是否存在文件位置,没有的话进行创建
path = path_root+pdb_name[:-2]+'.pdb'#定义下载路径
with open(path, 'wb') as g:
F = f.readlines()
for line in F:
line = str(line,encoding='utf-8').strip()
if line.startswith('ATOM'):#这里我们只写入原子的标识号为ATOM的部分
# type = line[12:16].strip()
chain = line[21:22]
if chain == pdb_name[-3]:#也可以对PDB文件的链ID进行限制
line = line+'\n'
g.write(line.encode())
如果数据量较多,可以使用如下下载方式:
需要linux系统下载
import subprocess
path_root = 'cath/pdbs/'
os.makedirs(path_root, exist_ok=True)
b = []
for i in tqdm(cath40_data.values):
pdb_name = i[0]
complex_name = pdb_name.upper()
pdb_url = 'http://files.rcsb.org/download/'+complex_name[:-3]+'.pdb'
output_path = f"cath/pdbs/{pdb_name[:-3]}.pdb"
try:
subprocess.run(["wget", pdb_url, "-O", output_path], check=True)
# print(f"文件 {pdb_name[:-3]}.pdb 下载成功!")
except subprocess.CalledProcessError as e:
b.append(pdb_name[:-3])
# print(f"文件 {pdb_name[:-3]}.pdb 下载失败:", e)
在数据量较多的情况下,可能会下载失败,或者下载遗漏,可以通过一下程序判断文件是否存在指定文件路径中
import numpy as np
import os
#查询是否有PDB文件
def check_isfile(root, pdblist):
def check_1pdb(root, pdbname):
return (os.path.isfile(os.path.join(root, pdbname+ ".pdb")))
return np.array(pdblist)[~np.array(list(map(lambda pdb: check_1pdb(root, str(pdb[0][:-3])), pdblist)))].tolist()
names = check_isfile('cath/pdbs/',cath40_data.values)
这种方式所下载的是完整的蛋白质文件,因此我们需要对下载文件进行进一步处理:
def extract_chain(input_pdb_file, output_pdb_file, chain_id):
with open(input_pdb_file, 'r') as f_in:
with open(output_pdb_file, 'w') as f_out:
for line in f_in:
if line.startswith('ATOM') and line[21] == chain_id:
f_out.write(line)
path_output = 'cath/newpdbs/'
path_input = 'cath/pdbs/'
os.makedirs(path_output, exist_ok=True)
for i in tqdm(cath40_data.values):
pdb_name = i[0]
chain_id = pdb_name[4]
if os.path.isfile(os.path.join(path_output, pdb_name[:-3]+chain_id+'.pdb')) == False:#判断是否已经存在该文件
extract_chain(os.path.join(path_input, pdb_name[:-3]+'.pdb'), os.path.join(path_output, pdb_name[:-3]+chain_id+'.pdb'),chain_id)path_output = 'cath/newpdbs/'