def init_curr_sdf(self, sdf_name):
self.SDF_CHANGED = True
self.selected_recs = []
self.btn_sdf_from_selection.setEnabled(False)
self.btn_copy_molids.setEnabled(False)
self.selected_fields = self.get_selected_fields()
self.curr_sdf = self.sdf_dict[sdf_name][:] # make a copy
self.curr_sdf_name = sdf_name
self.curr_sdf_index = self.sdf_name_order.index(sdf_name)
self.curr_sdf_num_of_mols = int(self.sdf_info_dict[sdf_name][3])
self.curr_sdf_fields = sdft.list_fields(self.curr_sdf)
self.curr_sdf_num_of_fields = len(self.curr_sdf_fields)
self.le_curr_sdf.setText(sdf_name)
self.table_props.setRowCount(self.curr_sdf_num_of_fields)
self.curr_sdf_mol_index = 0
self.display_mol()
self.fill_query_table()
self.btn_sdf_save.setEnabled(True)
self.btn_select_all.setEnabled(True)
self.btn_select_none.setEnabled(True)
if len(self.sdf_dict) > 0:
self.btn_session_save.setEnabled(True)
self.btn_hist.setEnabled(True)
self.btn_scatter.setEnabled(True)
self.check_lipinski.setEnabled(True)
self.check_rec_selected.setEnabled(True)
if len(self.sdf_dict) > 1:
# scatter2 can only be activated when two sdfs are avail. (after the 1. query)
self.btn_scatter2.setEnabled(True)
if self.curr_sdf_index == 0:
self.btn_del_sdf.setEnabled(
False) # the original sdf can not be deleted
else:
self.btn_del_sdf.setEnabled(True)
self.combo_colorby.clear()
text_fields = ["<none>"]
text_fields.extend(
[item for item in self.curr_sdf_fields if item[:2] == "s_"])
self.combo_colorby.addItems(text_fields)
self.combo_compareto.clear()
compare_sdfs = [
sdf_entry for sdf_entry in self.sdf_dict
if sdf_entry != self.curr_sdf_name
]
self.combo_compareto.addItems(compare_sdfs)
def create_index(self):
self.sdf_mol_index = {}
sdf = self.sdf_dict[self.sdf_name_order[0]]
fields = sdft.list_fields(sdf)
prep_needed = False
for field in fields:
if field[:2] not in ["n_", "s_", "k_"]:
prep_needed = True
break
if prep_needed:
print(" > renaming existing fields for viewer:")
sdft.prepare_for_viewer(sdf)
if not "k_molid" in fields:
print(" * no molid field found!")
print(" calculating fields...",)
sdft.calc_props(sdf, force2d=prep_needed)
print("done.")
for index, mol in enumerate(sdf):
self.sdf_mol_index[int(mol.GetProp("k_molid"))] = index
print(" > index created.")
# show final list of available fields:
fields = sdft.list_fields(sdf)
print(" > available fields:", end="")
for idx, field in enumerate(fields):
if idx % 4 == 0:
# new line
print()
print(" ", end="")
print("{} ".format(field), end="")
print()
def create_index(self):
self.sdf_mol_index = {}
sdf = self.sdf_dict[self.sdf_name_order[0]]
fields = sdft.list_fields(sdf)
prep_needed = False
for field in fields:
if field[:2] not in ["n_", "s_", "k_"]:
prep_needed = True
break
if prep_needed:
print(" > renaming existing fields for viewer:")
sdft.prepare_for_viewer(sdf)
if not "k_molid" in fields:
print(" * no molid field found!")
print(" calculating fields...", )
sdft.calc_props(sdf, force2d=prep_needed)
print("done.")
for index, mol in enumerate(sdf):
self.sdf_mol_index[int(mol.GetProp("k_molid"))] = index
print(" > index created.")
# show final list of available fields:
fields = sdft.list_fields(sdf)
print(" > available fields:", end="")
for idx, field in enumerate(fields):
if idx % 5 == 0:
# new line
print()
print(" ", end="")
print("{} ".format(field), end="")
print()
def init_curr_sdf(self, sdf_name):
self.SDF_CHANGED = True
self.selected_recs = []
self.btn_sdf_from_selection.setEnabled(False)
self.btn_copy_molids.setEnabled(False)
self.selected_fields = self.get_selected_fields()
self.curr_sdf = self.sdf_dict[sdf_name][:] # make a copy
self.curr_sdf_name = sdf_name
self.curr_sdf_index = self.sdf_name_order.index(sdf_name)
self.curr_sdf_num_of_mols = int(self.sdf_info_dict[sdf_name][3])
self.curr_sdf_fields = sdft.list_fields(self.curr_sdf)
self.curr_sdf_num_of_fields = len(self.curr_sdf_fields)
self.le_curr_sdf.setText(sdf_name)
self.table_props.setRowCount(self.curr_sdf_num_of_fields)
self.curr_sdf_mol_index = 0
self.display_mol()
self.fill_query_table()
self.btn_sdf_save.setEnabled(True)
self.btn_select_all.setEnabled(True)
self.btn_select_none.setEnabled(True)
if len(self.sdf_dict) > 0:
self.btn_session_save.setEnabled(True)
self.btn_hist.setEnabled(True)
self.btn_scatter.setEnabled(True)
self.check_lipinski.setEnabled(True)
self.check_rec_selected.setEnabled(True)
if len(self.sdf_dict) > 1:
# scatter2 can only be activated when two sdfs are avail. (after the 1. query)
self.btn_scatter2.setEnabled(True)
if self.curr_sdf_index == 0:
self.btn_del_sdf.setEnabled(False) # the original sdf can not be deleted
else:
self.btn_del_sdf.setEnabled(True)
self.combo_colorby.clear()
text_fields = ["<none>"]
text_fields.extend([item for item in self.curr_sdf_fields if item[:2] == "s_"])
self.combo_colorby.addItems(text_fields)
self.combo_compareto.clear()
compare_sdfs = [sdf_entry for sdf_entry in self.sdf_dict if sdf_entry != self.curr_sdf_name]
self.combo_compareto.addItems(compare_sdfs)
