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)