rdworks 0.36.3__py3-none-any.whl → 0.36.4__py3-none-any.whl

rdworks/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.36.3'
+__version__ = '0.36.4'
 
 from rdworks.conf    import Conf
 from rdworks.mol     import Mol

rdworks/mol.py

@@ -1002,6 +1002,7 @@ class Mol:
 
         if torsion_key is None:
             torsion_atoms_indices = self.torsion_atoms()
+            # {0: (5, 4, 3, 1)}
         else:
             torsion_atoms_indices = {torsion_key: self.torsion_atoms()[torsion_key]}
 

rdworks/torsion.py

@@ -453,10 +453,14 @@ def create_torsion_fragment(rdmol: Chem.Mol,
 
     candidates = find_bonds_to_prune(rdmol, torsion_indices)
     
+    if not candidates:
+        # no fragmentation
+        return rdmol, torsion_indices
+    
     if GFN2xTB().version() is not None:
+        # filter candidate(s) by Wiberg bond order (WBO) if xTB is available
         jk = tuple(sorted([j, k]))
         wbo_passed_candidates = {}
-        # filter candidate(s) by Wiberg bond order (WBO)
         parent = GFN2xTB(rdmol).singlepoint()
         assert hasattr(parent, 'wbo'), "create_torsion_fragment() Error: no wbo for parent"
         for bond_idx, (p, q) in candidates.items():
@@ -470,6 +474,7 @@ def create_torsion_fragment(rdmol: Chem.Mol,
                 wbo_passed_candidates[bond_idx] = (p, q)
         frag_multi_breaks = create_fragment_on_bonds(rdmol, wbo_passed_candidates) 
     else:
+        # skip WBO filtering
         frag_multi_breaks = create_fragment_on_bonds(rdmol, candidates)
 
     frag_ijkl = get_fragment_idx(rdmol, (i, j, k, l), frag_multi_breaks)

{rdworks-0.36.3.dist-info → rdworks-0.36.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rdworks
-Version: 0.36.3
+Version: 0.36.4
 Summary: Frequently used 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-0.36.3.dist-info → rdworks-0.36.4.dist-info}/RECORD

@@ -1,10 +1,10 @@
-rdworks/__init__.py,sha256=NUqsdwOfzrq7ScnkWWtLndsZ-yPp6cKnh0xL1Mjrz5Q,1368
+rdworks/__init__.py,sha256=XQYX812ITKHAzaEokNyvkqucMSEZPGAPEtiU2TiP_cA,1368
 rdworks/conf.py,sha256=hi8qqcEhDMfiGAj10I7Pl65svVNeV-ihjM7lRKX7OaM,22284
 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=pAzz16jok2xxDxYgL6L08H5Ne225g-iYX61DeLPbZiQ,71402
+rdworks/mol.py,sha256=A32hAlRzi_dX1ZnDqfhSR9Kr0WMCoTLWWeFzNYFxSiQ,71435
 rdworks/mollibr.py,sha256=X4UBO6Ga-QmNS7RwUiaDYAx0Q5hnWs71yTkEpH02Qb4,37696
 rdworks/pka.py,sha256=NVJVfpcNEMlX5QRyLBgUM7GIT7VMjO-llAR4LWc8J2c,1656
 rdworks/readin.py,sha256=0bnVcZcAmSLqc6zu1mYcv0LdBv2agQfOpKGwpSRL9VE,11742
@@ -13,7 +13,7 @@ rdworks/scaffold.py,sha256=60T5YacyxZsEpDo_J5Qxulm2YNQO4EQR8PcNUwjn1QU,22026
 rdworks/std.py,sha256=p-Ha8uJla_6bDLkf-zvdsCeXqrV8jJTLYiV6IkSW9FE,7147
 rdworks/stereoisomers.py,sha256=g8hhPI-mbYX-MzbF1uAqo5fDZOCNiKYjxI-kLBGdGgg,4980
 rdworks/tautomers.py,sha256=gtZHZJ-aJbryhBdljHbfjx7xhVW3u_OzdYPtwPail54,610
-rdworks/torsion.py,sha256=Y0QOi5JEc7-0YpJ7b0rzA1UuuJxymzjm9Ap-9u8udfg,18429
+rdworks/torsion.py,sha256=qTRJWsxSktqprL8pUHWEOoV2dKEgoMozh3BB0eGNlZ8,18571
 rdworks/units.py,sha256=nljKPHcr6IWoAp0CkL7y1gSNDd6a07NeVfxXwSMuHQM,365
 rdworks/utils.py,sha256=IxgFniUvjXlJuNJ1Sx9hsJknNNSglP6qzFyz8vdgDcw,13406
 rdworks/xml.py,sha256=aaMhwVRGvt1VzasaKDnkYnZ4kp2cIgvGb1CsmMgwQ_c,10704
@@ -65,8 +65,8 @@ 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-0.36.3.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
-rdworks-0.36.3.dist-info/METADATA,sha256=EoJiTuFvNQ50TU2n4ZZd7N3tNC-QQqdbaqKjiFRHjkA,1183
-rdworks-0.36.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-rdworks-0.36.3.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
-rdworks-0.36.3.dist-info/RECORD,,
+rdworks-0.36.4.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
+rdworks-0.36.4.dist-info/METADATA,sha256=9Xs2cul3T-GlwrOe7L31eGTQTygTBRcDlvwuM2tJEzs,1183
+rdworks-0.36.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+rdworks-0.36.4.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
+rdworks-0.36.4.dist-info/RECORD,,