e626254b74ecb6dc71396c1b35237b53a5e35163,oddt/datasets.py,pdbbind,__init__,#pdbbind#,22

Before Change

                                    "INDEX_%s_data.%i" % (pdbind_set, version))

                if isfile(csv_file):
                    self._set_ids[pdbind_set] = []
                    self._set_act[pdbind_set] = []
                    for row in csv.reader(_csv_file_filter(csv_file), delimiter=" "):
                        pdbid = row[0]
                        f = join(self.home, self.id, "%s_pocket.pdb" % self.id)
                        if not isfile(f):
                            continue
                        self._set_ids[pdbind_set].append(pdbid)
                        self._set_act[pdbind_set].append(float(row[3]))
                    self.sets[pdbind_set] = dict(zip(self._set_ids[pdbind_set],
                                                     self._set_act[pdbind_set]))
            if len(self.sets) == 0:

After Change

                                              "act"],
                                       comment="//")
                    self._set_ids[pdbind_set] = data["pdbid"].tolist()
                    self._set_act[pdbind_set] = data["act"].tolist()
                    self.sets[pdbind_set] = dict(zip(self._set_ids[pdbind_set],
                                                     self._set_act[pdbind_set]))
            if len(self.sets) == 0:
                raise Exception("There is no PDBbind set availabe")

Instances