擅长:python、mysql、java
<p>你想要这样的东西吗</p>
<pre><code>import numpy as np
chain_dict = {}
for line in open('input'):
if line.startswith("ATOM"):
line = line.split()
# get x, y, z coordinates for Cas
chainid = line[4]
atomid = line[2]
pdbresn= line[5]
xyz = [line[6],line[7],line[8]]
if chainid not in chain_dict:
chain_dict[chainid]=[xyz]
else:
chain_dict[chainid].append(xyz)
</code></pre>
<p>对于您的示例数据,它给出了:</p>
^{pr2}$
<p>既然这是一本字典,显然你可以:</p>
<pre><code>>>> chain_dict['A']
[['1.285', '-26.367', '7.882'], ['1.719', '-25.217', '8.694'], ['2.599', '-24.279', '7.885'], ['3.573', '-24.716', '7.275'], ['2.469', '-25.791', '9.881']]
</code></pre>
<p>只得到你感兴趣的链的xyz坐标。在</p>