对文本文件进行迭代，并将最低值存储在字典中

Question

我有一个很大的文本文件(Summary_post_docking.txt(，我想过滤它以找到最低的分数。这就是我想到的：

class Ranker:
def __init__(self):
self.results = {}
with open('HTS_post_docking/Summary_post_docking.txt', 'r') as summary:
for line in summary:
score = float(line.split()[2])
frag_name = str(line.split()[0].split('/')[9]).split('_')[0]
if 0 >= score >= -200:
self.results[frag_name] = score
old = self.results[frag_name]
if frag_name in self.results.keys():
new = float(line.split()[2])
if new < old:
self.results[frag_name] = new
print(self.results)

不幸的是，所有这些都是取它读取的最后一个值，而不是用新的较低值覆盖。

[str(line.split(([0].split('/'([9](.split

我希望脚本将分子的名称存储为关键字，将分数存储为值。对于每一行，每次它用相同的键找到较低的分数时，我都希望它将值升级到它找到的最小值。

编辑：

我在txt文件中包含了几行：

/scratch/ludovico3/spike/stalk/vs_docking_smiles/HTS_postdock/1_600/HTS_post_docking/Z385446130_pose1       SCORE_sum: -70.13763978228677   avg_score: -0.7 SD_score: 0.44  avg_GBSA: -5.92 SD_GBSA: 2.96   avg_RMSD: 9.75  SD_RMSD: 3.49
/scratch/ludovico3/spike/stalk/vs_docking_smiles/HTS_postdock/1_600/HTS_post_docking/Z385446130_pose2       SCORE_sum: -18.39638945104759   avg_score: -0.18    SD_score: 0.26  avg_GBSA: -5.2  SD_GBSA: 4.57   avg_RMSD: 34.57 SD_RMSD: 9.29
/scratch/ludovico3/spike/stalk/vs_docking_smiles/HTS_postdock/1_600/HTS_post_docking/Z385446130_pose3       SCORE_sum: -206.23402454507794  avg_score: -2.06    SD_score: 1.15  avg_GBSA: -6.8  SD_GBSA: 1.66   avg_RMSD: 4.05  SD_RMSD: 1.73
/scratch/ludovico3/spike/stalk/vs_docking_smiles/HTS_postdock/1_600/HTS_post_docking/Z385446130_pose4       SCORE_sum: -27.56483931516906   avg_score: -0.28    SD_score: 0.64  avg_GBSA: -2.2  SD_GBSA: 3.13   avg_RMSD: 15.43 SD_RMSD: 6.74

我已经按照建议更新了代码！脚本需要将与键关联的值更新为它找到的最低分数。

Answer 1

您的旧值可以等于None，并且。。。根据分子来管理旧价值是否合乎逻辑？你不会那样做的。

class Ranker:
def __init__(self):
self.results = {}
with open('HTS_post_docking/Summary_post_docking.txt', 'r') as summary:
for line in summary:
molecule_score = float(line.split()[2])
molecule_name = str(line.split()[0].split('/')[9]).split('_')[0]
if molecule_name not in self.results:
self.results[molecule_name] = score
elif self.results[molecule_name] > score:
self.results[molecule_name] = score

Answer 2

已解决！

class Ranker:
def __init__(self):
self.results = {}
with open('HTS_post_docking/Summary_post_docking.txt', 'r') as summary:
for line in summary:
self.set_score(line)
self.sorted = dict(sorted(self.results.items(), key=lambda item: item[1]))
print(self.sorted)
def set_score(self, line):
new_score = float(line.split()[2])
frag_name = str(line.split()[0].split('/')[9]).split('_')[0]
if not (0 >= new_score >= -250):
return
if frag_name in self.results.keys():
old_score = self.results[frag_name]
if new_score > old_score:
return
self.results[frag_name] = new_score