modelcraft 4.0.0__tar.gz → 4.0.1__tar.gz

{modelcraft-4.0.0/modelcraft.egg-info → modelcraft-4.0.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: modelcraft
-Version: 4.0.0
+Version: 4.0.1
 Summary: Automated model building pipeline for X-ray crystallography
 Home-page: https://github.com/paulsbond/modelcraft
 Author: Paul Bond

{modelcraft-4.0.0 → modelcraft-4.0.1}/modelcraft/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "4.0.0"
+__version__ = "4.0.1"
 
 from .cell import max_distortion as max_cell_distortion
 from .cell import remove_scale

{modelcraft-4.0.0 → modelcraft-4.0.1}/modelcraft/monlib.py

@@ -29,10 +29,12 @@ def in_library(code: str) -> bool:
 
 @functools.lru_cache(maxsize=None)
 def group(code: str) -> gemmi.ChemComp.Group:
-    doc = gemmi.cif.read(_path(code))
-    monlib = gemmi.MonLib()
-    monlib.read_monomer_doc(doc)
-    return monlib.monomers[code].group
+    if in_library(code):
+        doc = gemmi.cif.read(_path(code))
+        monlib = gemmi.MonLib()
+        monlib.read_monomer_doc(doc)
+        return monlib.monomers[code].group
+    return None
 
 
 @functools.lru_cache(maxsize=None)

{modelcraft-4.0.0 → modelcraft-4.0.1}/modelcraft/tests/ccp4/test_monlib.py

@@ -26,6 +26,7 @@ def test_in_library():
         assert in_library(code)
     for code in RNA_CODES.values():
         assert in_library(code)
+    assert not in_library("NOT_IN_MONLIB")
 
 
 def test_group():
@@ -36,6 +37,7 @@ def test_group():
     assert group("U") == gemmi.ChemComp.Group.Rna
     assert group("DT") == gemmi.ChemComp.Group.Dna
     assert group("HOH") == gemmi.ChemComp.Group.NonPolymer
+    assert group("NOT_IN_MONLIB") is None
 
 
 def test_protein():
@@ -46,6 +48,7 @@ def test_protein():
     assert not is_protein("U")
     assert not is_protein("DT")
     assert not is_protein("HOH")
+    assert not is_protein("NOT_IN_MONLIB")
 
 
 def test_nucleic():
@@ -55,3 +58,4 @@ def test_nucleic():
     assert is_nucleic("U")
     assert is_nucleic("DT")
     assert not is_nucleic("HOH")
+    assert not is_nucleic("NOT_IN_MONLIB")

{modelcraft-4.0.0 → modelcraft-4.0.1/modelcraft.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: modelcraft
-Version: 4.0.0
+Version: 4.0.1
 Summary: Automated model building pipeline for X-ray crystallography
 Home-page: https://github.com/paulsbond/modelcraft
 Author: Paul Bond

{modelcraft-4.0.0 → modelcraft-4.0.1}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as f:
 
 setuptools.setup(
     name="modelcraft",
-    version="4.0.0",
+    version="4.0.1",
     author="Paul Bond",
     author_email="paul.bond@york.ac.uk",
     description="Automated model building pipeline for X-ray crystallography",