sapiopycommons 2025.6.16a562__py3-none-any.whl → 2025.6.18a563__py3-none-any.whl

sapiopycommons/callbacks/field_builder.py

@@ -443,8 +443,6 @@ class FieldBuilder:
                 raise SapioException("Unable to set multiple list modes at once for a selection list.")
             # Static values don't have a list mode. Evaluate this last so that the multiple list modes check doesn't
             # need to be more complex.
-            # PR-47531: Even though static values don't use an existing list mode, a list mode must still be set.
-            list_mode = ListMode.USER
 
         if not list_mode and static_values is None:
             raise SapioException("A list mode must be chosen for selection list fields.")

sapiopycommons/chem/IndigoMolecules.py

@@ -10,36 +10,9 @@ indigo.setOption("render-stereo-style", "ext")
 indigo.setOption("aromaticity-model", "generic")
 indigo.setOption("render-coloring", True)
 indigo.setOption("molfile-saving-mode", "3000")
-indigo.setOption("dearomatize-verification", False)
 indigo_inchi = IndigoInchi(indigo)
 
 
-def get_aromatic_dearomatic_forms(m: IndigoObject):
-    """
-    Get the aromatic and dearomatic forms of the molecule. Retain the original form if it's not inversible.
-    Inversible: after aromatic-dearomatic-aromatic transformation, the molecule is the same as the first aromatic transformation.
-    :param m: molecule from indigo.
-    :return: pair of indigo objects, first is aromatic, second is dearomatic.
-    """
-    try:
-        aromatic_reaction = m.clone()
-        aromatic_reaction.aromatize()
-        dearomatic_reaction = aromatic_reaction.clone()
-        dearomatic_reaction.dearomatize()
-        second_aromatic_reaction = dearomatic_reaction.clone()
-        second_aromatic_reaction.aromatize()
-        match = indigo.exactMatch(aromatic_reaction, second_aromatic_reaction)
-        if match:
-            return aromatic_reaction, dearomatic_reaction
-        else:
-            return m, dearomatic_reaction
-    except (Exception):
-        # If aromatization then following deromatization fails, we just skip it.
-        dearomatic_reaction = m.clone()
-        dearomatic_reaction.dearomatize()
-        return m, dearomatic_reaction
-
-
 # Function to process dative bonds in a molecule
 # Returns True if at least one dative bond (_BOND_COORDINATION) was removed
 def remove_dative_bonds_in_mol(molecule: IndigoObject) -> bool:
@@ -78,8 +51,7 @@ def remove_dative_in_reaction(reaction: IndigoObject) -> bool:
     :param reaction: The reaction to remove dative bonds.
     :return: Whether there are any dative bonds in the reaction that were removed.
     """
-    reactant_dative_removed: bool = any(
-        remove_dative_bonds_in_mol(reactant) for reactant in reaction.iterateReactants())
+    reactant_dative_removed: bool = any(remove_dative_bonds_in_mol(reactant) for reactant in reaction.iterateReactants())
     product_dative_removed: bool = any(remove_dative_bonds_in_mol(product) for product in reaction.iterateProducts())
     return reactant_dative_removed or product_dative_removed
 

sapiopycommons/chem/Molecules.py

@@ -1,6 +1,6 @@
 # Author Yechen Qiao
 # Common Molecule Utilities for Molecule Transfers with Sapio
-from indigo import IndigoObject
+
 from rdkit import Chem
 from rdkit.Chem import Crippen, MolToInchi
 from rdkit.Chem import Descriptors
@@ -10,7 +10,7 @@ from rdkit.Chem.MolStandardize import rdMolStandardize
 from rdkit.Chem.SaltRemover import SaltRemover
 from rdkit.Chem.rdchem import Mol, RWMol, Bond
 
-from sapiopycommons.chem.IndigoMolecules import indigo, renderer, indigo_inchi, get_aromatic_dearomatic_forms
+from sapiopycommons.chem.IndigoMolecules import indigo, renderer, indigo_inchi
 
 metal_disconnector = rdMolStandardize.MetalDisconnector()
 tautomer_params = Chem.MolStandardize.rdMolStandardize.CleanupParameters()
@@ -247,7 +247,7 @@ def mol_to_sapio_substance(mol: Mol, include_stereoisomers=False,
         molecule["image"] = None
     # We need to test the INCHI can be loaded back to indigo.
     indigo_mol = indigo.loadMolecule(molBlock)
-    indigo_mol = get_aromatic_dearomatic_forms(indigo_mol)[0]  # Get the aromatic form of the molecule.
+    indigo_mol.aromatize()
     if enhanced_stereo:
         # Remove enhanced stereo layer when generating InChI as the stereo hash is generated separately for reg.
         Chem.CanonicalizeEnhancedStereo(inchi_mol)

sapiopycommons/customreport/auto_pagers.py

@@ -6,7 +6,6 @@ from sapiopylib.rest.CustomReportService import CustomReportManager
 from sapiopylib.rest.DataMgmtService import DataMgmtServer
 from sapiopylib.rest.pojo.CustomReport import CustomReportCriteria, CustomReport, RawReportTerm, ReportColumn
 from sapiopylib.rest.pojo.datatype.FieldDefinition import FieldType
-# noinspection PyProtectedMember
 from sapiopylib.rest.utils.autopaging import SapioPyAutoPager, PagerResultCriteriaType, _default_report_page_size, \
     _default_record_page_size
 from sapiopylib.rest.utils.recordmodel.PyRecordModel import PyRecordModel
@@ -154,7 +153,7 @@ class _RecordReportPagerBase(SapioPyAutoPager[CustomReportCriteria, WrappedType
         if id_index == -1:
             raise SapioException(f"This report does not contain a Record ID column for the given record model type "
                                  f"{self._data_type}.")
-        ids: set[int] = {row[id_index] for row in report.result_table}
+        ids: list[int] = [row[id_index] for row in report.result_table]
         for row in self._rec_handler.query_models_by_id(self._query_type, ids, page_size=report.page_size):
             queue.put(row)
         if report.has_next_page:

sapiopycommons/customreport/term_builder.py

@@ -279,7 +279,7 @@ class TermBuilder:
 
         :param a: The first term in the operation.
         :param b: The second term in the operation.
-        :param is_negated: Whether the returned term should be negated (i.e. turn this into an XNOR operation).
+        :param is_negated: Whether the returned term should be negated (i.e. turn this into an xnor operation).
         :return: A composite report term for "A xor B".
         """
         return TermBuilder.and_terms(TermBuilder.or_terms(a, b),