Commit 8aec4c89 authored by Lukas Pravda's avatar Lukas Pravda
Browse files

add phorbine template

parent f72e1288
phorbine_template
RDKit 2D
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This diff is collapsed.
......@@ -17,6 +17,8 @@ collision_free_templates = [
("hem", ["HEM", "HEA", "HEB", "HEC", "HDD", "HEG"]),
("porphycene", ["HNN", "HME"]),
("ru_complex", ["11R"]),
("ru_complex", ["11R"]),
("phorbine", ["G2O"]),
]
collision_templates = [("cube", ["SF4", "0KA", "1CL"]), ("adamantane", ["ADM"])]
......@@ -56,9 +58,7 @@ class TestWriteImg:
)
def test_image_generation_with_names(tmpdir, ccd_id, expected, names):
mol = load_molecule(ccd_id)
path = str(
tmpdir.join("{}_{}.svg".format(ccd_id, "names" if names else "no_names"))
)
path = str(tmpdir.join(f"{ccd_id}_{'names' if names else 'no_names'}.svg"))
mol.export_2d_svg(path, names=names)
with open(path, "r") as f:
......@@ -160,7 +160,7 @@ class TestWriteImg:
@staticmethod
def test_no_image_png(tmpdir):
png = str(tmpdir.join('test.png'))
png = str(tmpdir.join("test.png"))
save_no_image(png)
assert os.path.join(png)
\ No newline at end of file
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