In [2]:
import molpher
from molpher.core.operations import *
from molpher.core import MolpherMol, ExplorationTree as ETree
class MyFilterMorphs(TreeOperation):
"""
A custom tree operation that accepts
only the first ten morphs after
the list of candidates is sorted.
"""
def __call__(self):
"""
This method is called automatically by the tree.
The tree this operation is being run on is accessible
from the 'tree' member of the class.
"""
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)
]
cocaine = MolpherMol('CN1[CH]2CC[CH]1[CH](C(OC)=O)[CH](OC(C3=CC=CC=C3)=O)C2')
procaine = MolpherMol('O=C(OCCN(CC)CC)c1ccc(N)cc1')
tree = ETree.create(source=cocaine, target=procaine) # create the tree
# list of tree operations, defines one iteration
iteration = [
GenerateMorphsOper()
, SortMorphsOper()
, MyFilterMorphs() # our custom filtering procedure
, ExtendTreeOper()
, PruneTreeOper()
]
# apply the operations in the list one by one
for oper in iteration:
tree.runOperation(oper)
# observe the results
print(tree.generation_count)
print(len(tree.leaves))
show_mol_grid(tree.leaves)
1 10
Out[2]:
