def on_btn_session_load_clicked(self):
self.get_sdfname()
f = open(op.join(sdft.REPORT_FOLDER, "session", self.sdf_name+".session"), "rb")
self.statusbar.showMessage("loading session {}...".format(self.sdf_name), 2000)
self.sdf_dict = {}
[self.sdf_info_dict, self.sdf_name_order, self.curr_sdf_name] = pickle.load(f)
f.close()
for num, sdf_name in enumerate(self.sdf_name_order):
sdf = sdft.load_sdf(op.join(sdft.REPORT_FOLDER, "session", "session_{}_{:02d}".format(self.sdf_name, num)))
self.sdf_dict[sdf_name] = sdf
self.create_index()
self.init_curr_sdf(self.curr_sdf_name)
self.statusbar.showMessage("session loaded.", 2000)
def on_btn_session_load_clicked(self):
self.get_sdfname()
f = open(
op.join(sdft.REPORT_FOLDER, "session", self.sdf_name + ".session"),
"rb")
self.statusbar.showMessage(
"loading session {}...".format(self.sdf_name), 2000)
self.sdf_dict = {}
[self.sdf_info_dict, self.sdf_name_order,
self.curr_sdf_name] = pickle.load(f)
f.close()
for num, sdf_name in enumerate(self.sdf_name_order):
sdf = sdft.load_sdf(
op.join(sdft.REPORT_FOLDER, "session",
"session_{}_{:02d}".format(self.sdf_name, num)))
self.sdf_dict[sdf_name] = sdf
self.create_index()
self.init_curr_sdf(self.curr_sdf_name)
self.statusbar.showMessage("session loaded.", 2000)
def on_btn_sdf_load_clicked(self):
#TODO: check that the specified file does exist.
self.sdf_dict = {}
self.sdf_info_dict = {}
self.sdf_name_order = []
self.get_sdfname()
self.statusbar.showMessage("loading sd file {}.".format(self.sdf_filename), 2000)
self.sdf_dict[self.sdf_name] = sdft.load_sdf(self.sdf_filename)
# [<origin>, "factsearch", "n_molwt < 500", <num_of_molecules>, <remark>]
self.sdf_info_dict[self.sdf_name] = ["", "", "", str(len(self.sdf_dict[self.sdf_name])), "original sdf"]
self.sdf_name_order.append(self.sdf_name)
self.create_index()
# for cluster enumerator:
# match sdf names of the form cluster_001_009
CLUSTERFILE = False
split_name = self.sdf_name.split("_")
if len(split_name) >= 3:
if len(split_name[-2]) == 3 and len(split_name[-1]) == 3:
try:
self.cluster_ind = int(split_name[-2])
self.cluster_max = int(split_name[-1])
CLUSTERFILE = True
except ValueError:
CLUSTERFILE = False
print(" ** no cluster file")
if not CLUSTERFILE:
self.btn_load_next_cluster.setEnabled(False)
self.btn_load_prev_cluster.setEnabled(False)
else:
self.cluster_name = "_".join(split_name[:-2])
if self.cluster_ind > 0:
self.btn_load_prev_cluster.setEnabled(True)
else:
self.btn_load_prev_cluster.setEnabled(False)
if self.cluster_ind < self.cluster_max:
self.btn_load_next_cluster.setEnabled(True)
else:
self.btn_load_next_cluster.setEnabled(False)
# check, if the name of the sdf is in the config dict BROWSE_OPTIONS
# to enable linking to websites based on an identifier
self.btn_browse.setEnabled(False)
for name in config.BROWSE_OPTIONS:
if name in self.sdf_name:
self.btn_browse.setEnabled(True)
self.browse_key = config.BROWSE_OPTIONS[name][0]
self.browse_key_type = config.BROWSE_OPTIONS[name][1]
self.url_templ = config.BROWSE_OPTIONS[name][2]
break
self.init_curr_sdf(self.sdf_name)
self.statusbar.showMessage("{} molecules loaded into entry {} from file {}.".format(self.curr_sdf_num_of_mols, self.sdf_name, self.sdf_filename), 5000)
def on_btn_sdf_load_clicked(self):
#TODO: check that the specified file does exist.
self.sdf_dict = {}
self.sdf_info_dict = {}
self.sdf_name_order = []
self.get_sdfname()
self.statusbar.showMessage(
"loading sd file {}.".format(self.sdf_filename), 2000)
self.sdf_dict[self.sdf_name] = sdft.load_sdf(self.sdf_filename)
# [<origin>, "factsearch", "n_molwt < 500", <num_of_molecules>, <remark>]
self.sdf_info_dict[self.sdf_name] = [
"", "", "",
str(len(self.sdf_dict[self.sdf_name])), "original sdf"
]
self.sdf_name_order.append(self.sdf_name)
self.create_index()
# for cluster enumerator:
# match sdf names of the form cluster_001_009
CLUSTERFILE = False
split_name = self.sdf_name.split("_")
if len(split_name) >= 3:
if len(split_name[-2]) == 3 and len(split_name[-1]) == 3:
try:
self.cluster_ind = int(split_name[-2])
self.cluster_max = int(split_name[-1])
CLUSTERFILE = True
except ValueError:
CLUSTERFILE = False
print(" ** no cluster file")
if not CLUSTERFILE:
self.btn_load_next_cluster.setEnabled(False)
self.btn_load_prev_cluster.setEnabled(False)
else:
self.cluster_name = "_".join(split_name[:-2])
if self.cluster_ind > 0:
self.btn_load_prev_cluster.setEnabled(True)
else:
self.btn_load_prev_cluster.setEnabled(False)
if self.cluster_ind < self.cluster_max:
self.btn_load_next_cluster.setEnabled(True)
else:
self.btn_load_next_cluster.setEnabled(False)
# check, if the name of the sdf is in the config dict BROWSE_OPTIONS
# to enable linking to websites based on an identifier
self.btn_browse.setEnabled(False)
for name in config.BROWSE_OPTIONS:
if name in self.sdf_name:
self.btn_browse.setEnabled(True)
self.browse_key = config.BROWSE_OPTIONS[name][0]
self.browse_key_type = config.BROWSE_OPTIONS[name][1]
self.url_templ = config.BROWSE_OPTIONS[name][2]
break
self.init_curr_sdf(self.sdf_name)
self.statusbar.showMessage(
"{} molecules loaded into entry {} from file {}.".format(
self.curr_sdf_num_of_mols, self.sdf_name, self.sdf_filename),
5000)
