"""
Complete morphing example created from the tutorial code.
"""
from molpher.core import ExplorationTree as ETree
from molpher.core.operations import *
cocaine = 'CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2'
procaine = 'O=C(OCCN(CC)CC)c1ccc(N)cc1'
[docs]class MyFilterMorphs(TreeOperation):
def __call__(self):
self.tree.candidates_mask = [
True if idx < 10 and self.tree.candidates[idx].sascore < 6
else False
for idx, x in enumerate(self.tree.candidates_mask)
]
[docs]def main():
iteration = [
GenerateMorphsOper()
, SortMorphsOper()
, MyFilterMorphs()
, ExtendTreeOper()
, PruneTreeOper()
]
tree = ETree.create(source=cocaine, target=procaine)
counter = 0
while not tree.path_found:
for oper in iteration:
tree.runOperation(oper)
counter+=1
print("Iteration", counter)
print(
sorted(
[
(x.getSMILES(), x.getDistToTarget())
for x in tree.leaves
], key=lambda x : x[1]
)
)
path = tree.fetchPathTo(tree.params['target'])
print("Path found: ")
for mol in path:
print(mol.getSMILES(), mol.getDistToTarget())
if __name__ == "__main__":
exit(main())