迭代文本文件并将最小值存储在字典中

Question

我有一个非常大的文本文件（Summary_post_docking.txt），我想过滤它以找到最低分数。 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，这一切都是采用它读取的最后一个值，并且不会用新的较低值覆盖。

[str(line.split()[0].split('/')[9]).split('_')[0]] 是分子的名称，而 float(line.split()[2 ]) 是与其相关的分数。

我希望脚本将分子名称存储为键，将分数存储为值。对于每一行，每次它发现具有相同键的较低分数时，我希望它将值升级到它找到的最小值。

编辑：

我添加了 txt 文件中的几行：

/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

我已按照建议更新了代码！ 该脚本需要将与该键关联的值更新为它找到的最低分数。

Answer 1

你的旧值可能等于None，并且...根据分子管理旧值是否符合逻辑？你不这样做。

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

解决了！

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