rdworks 0.45.2__py3-none-any.whl → 0.46.1__py3-none-any.whl

rdworks/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.45.2'
+__version__ = '0.46.1'
 
 from rdworks.conf    import Conf
 from rdworks.mol     import Mol

rdworks/mol.py

@@ -445,6 +445,7 @@ class Mol:
                        calculator: str | Callable = 'MMFF94', 
                        fmax: float = 0.05, 
                        max_iter: int = 1000,
+                       **kwargs
                        ) -> Self:
         """Optimizes 3D geometry of conformers.
 
@@ -469,12 +470,12 @@ class Mol:
         Returns:
             Self: modified self.
         """
-        self.confs = [ conf.optimize(calculator, fmax, max_iter) for conf in self.confs ]
+        self.confs = [ conf.optimize(calculator, fmax, max_iter, **kwargs) for conf in self.confs ]
 
         return self
 
 
-    def sort_confs(self, calculator: str | Callable | None = None) -> Self:
+    def sort_confs(self, calculator: str | Callable | None = None, **kwargs) -> Self:
         """Sorts by `E_tot(kcal/mol)` or `E_tot(eV)` and sets `E_rel(kcal/mol)`. 
 
         Args:
@@ -501,7 +502,7 @@ class Mol:
         if calculator is not None:
             # re-calculate potential energies
             for conf in self.confs:
-                PE = conf.potential_energy(calculator=calculator) # sets `E_tot(kcal/mol)`
+                PE = conf.potential_energy(calculator=calculator, **kwargs) # sets `E_tot(kcal/mol)`
 
         if all(['E_tot(kcal/mol)' in conf.props for conf in self.confs]):
             sort_by = 'E_tot(kcal/mol)'

{rdworks-0.45.2.dist-info → rdworks-0.46.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rdworks
-Version: 0.45.2
+Version: 0.46.1
 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-0.45.2.dist-info → rdworks-0.46.1.dist-info}/RECORD

@@ -1,10 +1,10 @@
-rdworks/__init__.py,sha256=SK_EU8Z7TY12w-fszqAQN03x6MydoGabg98zBOetlLI,1368
+rdworks/__init__.py,sha256=7XXFLbhQnYgT28SFGHOyEYq-nMnUQGq-ZHWrwI7NA20,1368
 rdworks/conf.py,sha256=iQLb3Qg3pjGiiMVMJ5-d57BC1id3zxEhEGlhhrLrA_c,34162
 rdworks/descriptor.py,sha256=34T_dQ6g8v3u-ym8TLKbQtxIIV5TEo-d3pdedq3o-cg,2106
 rdworks/display.py,sha256=JR0gR26UpH-JCxVOaqXZCUj2MiGZSrx9Me87FncspVI,13469
 rdworks/ionized.py,sha256=5oIjMRpkX792RIpEEE2Ir96icfFaN_h21mSihhfQPAw,6713
 rdworks/matchedseries.py,sha256=A3ON4CUpQV159mu9VqgNiJ8uoQ9ePOry9d3ra4NCAgc,10377
-rdworks/mol.py,sha256=JC1IHM6mw9uap_uV3i5d6ZAnZqA1kcyOnvwB6lgH4xA,68070
+rdworks/mol.py,sha256=e62DYV8XeqLL1mBydbS881pSUfJjaeHxalG64CIant8,68133
 rdworks/mollibr.py,sha256=X4UBO6Ga-QmNS7RwUiaDYAx0Q5hnWs71yTkEpH02Qb4,37696
 rdworks/pka.py,sha256=NVJVfpcNEMlX5QRyLBgUM7GIT7VMjO-llAR4LWc8J2c,1656
 rdworks/readin.py,sha256=0bnVcZcAmSLqc6zu1mYcv0LdBv2agQfOpKGwpSRL9VE,11742
@@ -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=GqcseDk_sgmKbmKvDvObjNTk0tvAWYd7ZxjnLq0uVK0,21596
-rdworks-0.45.2.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
-rdworks-0.45.2.dist-info/METADATA,sha256=DfyxepI-h3XBWrwQzzCLVQWBXs-mc5snQ4LIKbGzW4w,1967
-rdworks-0.45.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-rdworks-0.45.2.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
-rdworks-0.45.2.dist-info/RECORD,,
+rdworks-0.46.1.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
+rdworks-0.46.1.dist-info/METADATA,sha256=W_HHV2S8tUb7qxhAuZ1v4LNrzGzLzjeXNyurik9DkcY,1967
+rdworks-0.46.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+rdworks-0.46.1.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
+rdworks-0.46.1.dist-info/RECORD,,