def _draw_node(self, node: Molecule):
import os
self._node_counter += 1
if self._draw_mode == "smiles":
self._dot.node(name=node.to_smiles(), label=node.to_smiles())
elif self._draw_mode == "formula":
self._dot.node(name=node.to_smiles(), label=node.to_formula())
elif self._draw_mode == "plot":
mol_img_path = os.path.join(self._sub_dir,
str(self._node_counter) + ".png")
visualize_mol(node, path=mol_img_path)
self._dot.node(name=node.to_smiles(),
label="",
image=mol_img_path,
shape="plaintext")
def __init__(self, mol: Molecule, draw_mode: str):
"""
:param mol: the molecule to draw synthesis path for
:param draw_mode: "smiles" | "formula" | "plot" way of plotting each single molecule
Examples::
>>> drawer = SynPathDrawer(root_mol, "smiles") # or "formula" or "plot"
>>> drawer.render("some_output_dir/some_file_name") # please, no file extension
"""
assert draw_mode in ["smiles", "formula", "plot"]
from graphviz import Digraph
self._mol = mol
self._dot = Digraph(comment="Synthesis path for {}".format(
mol.to_smiles()),
format="pdf")
self._draw_mode = draw_mode
self._node_counter = 0
self._sub_dir = None
def _draw_edge(self, tail: Molecule, head: Molecule):
self._dot.edge(tail_name=tail.to_smiles(), head_name=head.to_smiles())