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schwede
openstructure
Commits
25d75db1
Verified
Commit
25d75db1
authored
2 years ago
by
Xavier Robin
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test: SCHWED-5913 add checks for compound lib
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docker/test_docker.py
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25d75db1
import
ost
import
ost
from
ost.mol.alg
import
qsscoring
from
ost.mol.alg
import
qsscoring
from
ost
import
conop
lib
=
conop
.
GetDefaultLib
()
if
lib
is
not
None
:
print
(
"
You have a valid compound library, last updated on
"
+
lib
.
GetCreationDate
())
else
:
ost
.
LogError
(
"
No compound library set as default!
"
)
print
(
"
The compound library is not working properly!
"
)
# load two biounits to compare
# load two biounits to compare
ent_full
=
ost
.
io
.
LoadPDB
(
'
3ia3
'
,
remote
=
True
)
ent_full
=
ost
.
io
.
LoadPDB
(
'
3ia3
'
,
remote
=
True
)
...
@@ -15,5 +24,7 @@ except qsscoring.QSscoreError as ex:
...
@@ -15,5 +24,7 @@ except qsscoring.QSscoreError as ex:
# default handling: report failure and set score to 0
# default handling: report failure and set score to 0
ost
.
LogError
(
'
QSscore failed:
'
,
str
(
ex
))
ost
.
LogError
(
'
QSscore failed:
'
,
str
(
ex
))
qs_score
=
0
qs_score
=
0
print
(
"
OST is not working properly!
"
)
else
:
print
(
"
OST is working!
"
)
print
(
"
OST is working!
"
)
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