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pdbe
ccdutils
Commits
8aec4c89
Commit
8aec4c89
authored
Dec 15, 2020
by
Lukas Pravda
Browse files
add phorbine template
parent
f72e1288
Changes
3
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3 changed files
with
847 additions
and
4 deletions
+847
-4
pdbeccdutils/data/general_templates/phorbine.sdf
pdbeccdutils/data/general_templates/phorbine.sdf
+67
-0
pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/G2O.cif
...cdutils/tests/ccd_mmcif_test_files/depiction_test/G2O.cif
+776
-0
pdbeccdutils/tests/test_write_img.py
pdbeccdutils/tests/test_write_img.py
+4
-4
No files found.
pdbeccdutils/data/general_templates/phorbine.sdf
0 → 100644
View file @
8aec4c89
phorbine_template
RDKit 2D
27 35 0 0 0 0 0 0 0 0999 V2000
-1.1522 1.6965 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 1.3891 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 2.6592 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 3.7665 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.9841 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 3.5562 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 2.8383 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 1.4762 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 1.2162 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 0.0014 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 -1.2565 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -1.5394 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -2.8650 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -3.5424 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7408 -2.7986 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 -1.4168 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 -1.0508 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -2.2159 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 -1.8413 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 -0.3037 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 0.1011 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 -3.2871 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 -3.4820 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -2.4871 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7696 2.4578 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 3.4416 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 0.0541 0.0000 Fe 0 0 0 0 0 4 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 5 1 0
5 6 2 0
6 7 1 0
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8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
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17 18 2 0
18 19 1 0
19 20 1 0
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18 22 1 0
15 22 2 0
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11 24 1 0
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25 26 1 0
7 26 2 0
1 27 1 0
8 27 1 0
12 27 1 0
16 27 1 0
M END
pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/G2O.cif
0 → 100644
View file @
8aec4c89
This diff is collapsed.
Click to expand it.
pdbeccdutils/tests/test_write_img.py
View file @
8aec4c89
...
...
@@ -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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