def test_graphviz_usage_exception_dot_both(mocker, tmpdir, setup_graphviz_graph):
exists_patch = mocker.patch("aizynthfinder.utils.image.os.path.exists")
exists_patch.return_value = False
molecules, reactions, edges, frame_colors = setup_graphviz_graph
with pytest.raises(FileNotFoundError, match=".*'dot'.*"):
image.make_graphviz_image(molecules, reactions, edges, frame_colors)
def test_graphviz_usage_exception_dot(mocker, tmpdir, setup_graphviz_graph):
exists_patch = mocker.patch("aizynthfinder.utils.image.os.path.exists")
exists_patch.side_effect = [False, True]
molecules, reactions, edges, frame_colors = setup_graphviz_graph
img = image.make_graphviz_image(molecules, reactions, edges, frame_colors)
assert img.height > 0
assert img.width > 0
def test_graphviz_usage(mocker, tmpdir, setup_graphviz_graph):
mkstemp_patch = mocker.patch("aizynthfinder.utils.image.tempfile.mkstemp")
files = [
(None, str(tmpdir / "graph1.dot")),
(None, str(tmpdir / "img2.png")),
]
mkstemp_patch.side_effect = files
molecules, reactions, edges, frame_colors = setup_graphviz_graph
img = image.make_graphviz_image(molecules, reactions, edges, frame_colors)
assert img.height > 0
assert img.width > 0
for _, filename in files:
assert os.path.exists(filename)
def to_image(
self,
in_stock_colors: FrameColors = None,
show_all: bool = True,
) -> PilImage:
"""
Return a pictorial representation of the route
:raises ValueError: if image could not be produced
:param in_stock_colors: the colors around molecules, defaults to {True: "green", False: "orange"}
:param show_all: if True, also show nodes that are marked as hidden
:return: the image of the route
"""
def show(node_):
return not self.graph.nodes[node_].get("hide", False)
in_stock_colors = in_stock_colors or {True: "green", False: "orange"}
molecules = []
frame_colors = []
mols = sorted(
self.molecules(),
key=lambda mol: (
self.depth(mol),
mol.weight,
),
)
for node in mols:
if not show_all and not show(node):
continue
molecules.append(node)
frame_colors.append(in_stock_colors[self.in_stock(node)])
reactions = [
node for node in self.reactions() if show_all or show(node)
]
edges = [(node1, node2) for node1, node2 in self.graph.edges()
if show_all or (show(node1) and show(node2))]
try:
return make_graphviz_image(molecules, reactions, edges,
frame_colors)
except FileNotFoundError as err:
raise ValueError(str(err))
def to_image(self,
in_stock_colors={
True: "green",
False: "orange"
},
show_all=True):
"""
Return a pictoral representation of the route
:raises ValueError: if image could not be produced
:param in_stock_colors: the colors around molecules, defaults to {True: "green", False: "orange"}
:type in_stock_colors: dict, optional
:param show_all: if True, also show nodes that are marked as hidden
:type show_all: bool, optional
:return: the image of the route
:rtype: PIL.Image
"""
def show(node):
return not self.graph.nodes[node].get("hide", False)
molecules = []
frame_colors = []
for node in self.molecules():
if not show_all and not show(node):
continue
molecules.append(node)
frame_colors.append(in_stock_colors[self.in_stock(node)])
reactions = [
node for node in self.reactions() if show_all or show(node)
]
edges = [(node1, node2) for node1, node2 in self.graph.edges()
if show_all or (show(node1) and show(node2))]
try:
return make_graphviz_image(molecules, reactions, edges,
frame_colors)
except FileNotFoundError as err:
raise ValueError(str(err))
