rdworks 0.40.2__py3-none-any.whl → 0.41.1__py3-none-any.whl

rdworks/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.40.2'
+__version__ = '0.41.1'
 
 from rdworks.conf    import Conf
 from rdworks.mol     import Mol

rdworks/conf.py

@@ -27,12 +27,17 @@ from rdworks.display import render_png, render_svg
 class Conf:
     """Container for 3D conformers."""
     
-    def __init__(self, molecule: str | Chem.Mol | None = None, name: str='') -> None:
+    def __init__(self, 
+                 molecule: str | Chem.Mol | None = None, 
+                 name: str = '',
+                 compressed: bool = False) -> None:
         """Initialize.
 
         Args:
             molecule (Chem.Mol | MolBlock string): Molecule for 3D conformer.
             name (str): Name prefix of the generated conformers. Defaults to ''.
+            compressed (bool): whether the MolBlock string is compressed or not. 
+                Defaults to False.
 
         Raises:
             ValueError: if `molecule` is not rdkit.Chem.Mol object.
@@ -59,6 +64,8 @@ class Conf:
             return
 
         if isinstance(molecule, str): # 3-D MolBLock string
+            if compressed:
+                molecule = decompress_string(molecule)
             try:
                 self.rdmol = Chem.MolFromMolBlock(molecule, 
                                                   sanitize=False, 

{rdworks-0.40.2.dist-info → rdworks-0.41.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rdworks
-Version: 0.40.2
+Version: 0.41.1
 Summary: Routine tasks built on RDKit and other tools
 Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
 Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>

{rdworks-0.40.2.dist-info → rdworks-0.41.1.dist-info}/RECORD

@@ -1,5 +1,5 @@
-rdworks/__init__.py,sha256=C-rebVhw25NuMe3T71a03rlj7CC6K9gaxU1VOhqIEfY,1368
-rdworks/conf.py,sha256=3qDEWq4cKnMd423Tx4jt88KIP11OLRG7Ab-w5755OZw,31031
+rdworks/__init__.py,sha256=peU479Cq6wwRIRlgq5oXG-OkjglPAzoBFl2m0syn3jg,1368
+rdworks/conf.py,sha256=y4fuAOSTOm8sMPxP6rKktKQY9b5SRJ5wjTshrwIyRrw,31318
 rdworks/descriptor.py,sha256=34T_dQ6g8v3u-ym8TLKbQtxIIV5TEo-d3pdedq3o-cg,2106
 rdworks/display.py,sha256=JR0gR26UpH-JCxVOaqXZCUj2MiGZSrx9Me87FncspVI,13469
 rdworks/ionized.py,sha256=5oIjMRpkX792RIpEEE2Ir96icfFaN_h21mSihhfQPAw,6713
@@ -66,8 +66,8 @@ rdworks/predefined/misc/reactive-part-3.xml,sha256=LgWHSEbRTVmgBoIO45xbTo1xQJs0X
 rdworks/predefined/misc/reactive.xml,sha256=syedoQ6VYUfRLnxy99ObuDniJ_a_WhrWAJbTKFfJ6VY,11248
 rdworks/xtb/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 rdworks/xtb/wrapper.py,sha256=I0nW89vlJZ5Za5pCjIpjsEOFbTm7HpeNGiPgssheWn8,11350
-rdworks-0.40.2.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
-rdworks-0.40.2.dist-info/METADATA,sha256=isXahzjh1NSTZQFuGPaUpRAI4Ef6dSEaXgHU56j-o7s,1967
-rdworks-0.40.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-rdworks-0.40.2.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
-rdworks-0.40.2.dist-info/RECORD,,
+rdworks-0.41.1.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
+rdworks-0.41.1.dist-info/METADATA,sha256=_t5_Rn30kucD0VBt08335lotOO7QtN0pyAwaJot7gac,1967
+rdworks-0.41.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+rdworks-0.41.1.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
+rdworks-0.41.1.dist-info/RECORD,,