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Christian Faber
BioHelpers
Commits
e2104d10
Commit
e2104d10
authored
9 months ago
by
Christian Faber
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minor bug
parent
9639f238
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4 changed files
setup.py
+1
-1
1 addition, 1 deletion
setup.py
src/BioHelpers_FABER.egg-info/PKG-INFO
+1
-1
1 addition, 1 deletion
src/BioHelpers_FABER.egg-info/PKG-INFO
src/BioHelpers_FABER/rmsd.py
+0
-1
0 additions, 1 deletion
src/BioHelpers_FABER/rmsd.py
test_rmsd.py
+2
-1
2 additions, 1 deletion
test_rmsd.py
with
4 additions
and
4 deletions
setup.py
+
1
−
1
View file @
e2104d10
...
...
@@ -5,7 +5,7 @@ with open("README.md", "r") as f:
setup
(
name
=
"
BioHelpers_FABER
"
,
version
=
"
0.2.
4
"
,
version
=
"
0.2.
5
"
,
description
=
"
Small collection of useful scripts for the computational work with RNA Data.
"
,
url
=
"
https://gitlab.jsc.fz-juelich.de/faber1/biohelpers
"
,
package_dir
=
{
""
:
"
src
"
},
...
...
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src/BioHelpers_FABER.egg-info/PKG-INFO
+
1
−
1
View file @
e2104d10
Metadata-Version: 2.1
Name: BioHelpers-FABER
Version: 0.2.
3
Version: 0.2.
4
Summary: Small collection of useful scripts for the computational work with RNA Data.
Home-page: https://gitlab.jsc.fz-juelich.de/faber1/biohelpers
Author: Christian Faber
...
...
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src/BioHelpers_FABER/rmsd.py
+
0
−
1
View file @
e2104d10
...
...
@@ -82,7 +82,6 @@ def rmsd_pdb(file1: str, file2: str, exclude_residues: Optional[list] = None) ->
:return: RMSD as float, if files do not exist return 0
:rtype: float
"""
print
(
exclude_residues
)
if
(
exists
(
file1
))
and
(
exists
(
file2
)):
p1
=
pdb
.
PDBParser
().
get_structure
(
"
PDB1
"
,
file1
)[
0
]
p2
=
pdb
.
PDBParser
().
get_structure
(
"
PDB2
"
,
file2
)[
0
]
...
...
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test_rmsd.py
+
2
−
1
View file @
e2104d10
...
...
@@ -6,7 +6,8 @@ def main():
file2
=
"
4gma_rpr_barnacle.pdb
"
unmodelled_regions
=
[(
1
,
2
),
(
25
,
32
),
(
107
,
109
),
(
179
,
183
)]
val
=
rmsd
.
rmsd_pdb
(
file1
,
file2
,
exclude_residues
=
unmodelled_regions
)
print
(
"
Hallo Welt
"
,
val
)
val2
=
rmsd
.
rmsd_pdb
(
file1
,
file2
)
print
(
"
Hallo Welt
"
,
val
,
val2
)
if
__name__
==
"
__main__
"
:
...
...
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