import os
def write_new_mol2(path, context):
s = ''
for con in context:
s += con
with open(path,'w') as f:
f.write(s)
f.close()
path = 'actives_final.mol2'
with open(path, 'r') as f:
lines = f.readlines()
#full_mol = False
ith_m = 0
mol2_list = ['@<TRIPOS>MOLECULE\n']
for line in lines[1:]:
if '@<TRIPOS>MOLECULE' not in line:
mol2_list.append(line)
else:
#full_mol = False
new_file_name = '{0}_{1}_ligand.mol2'.format(ith_m, 'actives')
write_new_mol2(new_file_name, mol2_list)
mol2_list = ['@<TRIPOS>MOLECULE\n']
ith_m += 1