My apologies - there was an error in that script, I forgot to delete prodrg
droppings - this one is better:
menu=coot_menubar_menu("Custom")
def make_alkyl_chain():
def make_alkyl_chain_length_n(n):
smiles_string=int(n)*"c"
new_molecule_by_smiles_string(smiles_string,smiles_string)
delete_hydrogens(molecule_number_list()[-1])
mol_id=molecule_number_list()[-1]
ch_id="A"
res_no=1
ins_code=""
new_residue_name="UNL"
set_residue_name(mol_id,ch_id,res_no,ins_code,new_residue_name)
prodrg_ify(mol_id,ch_id,res_no,ins_code)
close_molecule(molecule_number_list()[-1])
close_molecule(molecule_number_list()[-1])
if imol_refinement_map()!=-1:
fit_chain_to_map_by_random_jiggle(mol_id,ch_id,1000,0.1)
generic_single_entry("How many carbons do you want in the chain?",
"10","Make alkyl chain",make_alkyl_chain_length_n)
add_simple_coot_menu_menuitem(menu, "Make alkyl chain of length n", lambda
func: make_alkyl_chain())
