rdworks 0.38.1__py3-none-any.whl → 0.40.1__py3-none-any.whl

rdworks/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.38.1'
+__version__ = '0.40.1'
 
 from rdworks.conf    import Conf
 from rdworks.mol     import Mol

rdworks/conf.py

@@ -19,7 +19,7 @@ from PIL import Image
 from rdworks.std import clean_2d
 from rdworks.torsion import get_torsion_atoms, create_torsion_fragment
 from rdworks.units import ev2kcalpermol, pm2angstrom
-from rdworks.utils import recursive_round
+from rdworks.utils import recursive_round, compress_string, decompress_string
 from rdworks.xtb.wrapper import GFN2xTB
 from rdworks.display import render_png, render_svg
 
@@ -39,11 +39,20 @@ class Conf:
         """
         assert isinstance(molecule, str | Chem.Mol) or molecule is None
 
-        self.rdmol = None # must contain one and only one rdkit conformer
         self.name = name
+        self.rdmol = None   # must contain one and only one rdkit conformer
         self.natoms = 0
-        self.charge = 0 # molecular charge
-        self.spin = 1 # molecular spin multiplicity for ASE
+        self.charge = 0     # molecular formal charge
+        self.spin = 1       # molecular spin multiplicity for ASE
+        # Molecular spin multiplicity describes the number of possible orientations of 
+        # spin angular momentum for a given molecule, essentially indicating the total 
+        # number of unpaired electrons.
+        # Spin Angular Momentum (S): up (+1/2) or down (-1/2)
+        # Spin Multiplicity (2S + 1)
+        # 0 unpaired electron  has S = 0,   2S + 1 = 0, called a singlet. 
+        # 1 unpaired electron  has S = 1/2, 2S + 1 = 2, called a doublet (radical). 
+        # 2 unpaired electrons has S = 1,   2S + 1 = 3, called a triplet.  
+        
         self.props = {}
 
         if molecule is None:
@@ -63,10 +72,12 @@ class Conf:
 
         num_atoms = self.rdmol.GetNumAtoms()
         tot_atoms = self.rdmol.GetNumAtoms(onlyExplicit=False)
+        
         assert num_atoms == tot_atoms, "Conf() Error: missing hydrogens"
+        
         self.natoms = num_atoms
         self.charge = rdmolops.GetFormalCharge(self.rdmol)
-        self.props.update({'atoms': num_atoms})
+        self.props.update({'atoms': self.natoms, 'charge': self.charge})
      
         assert self.rdmol.GetConformer().Is3D(), "Conf() Error: not 3D"
 
@@ -148,7 +159,6 @@ class Conf:
 
         return self
     
-
     
     def optimize(self, 
                  calculator: str | Callable = 'MMFF94',
@@ -402,6 +412,95 @@ class Conf:
         return {i: d[:4] for i, d in enumerate(get_torsion_atoms(self.rdmol, strict))}
     
 
+    def torsion_energies_one(self,
+                             calculator: str | Callable,
+                             indices: tuple,
+                             simplify: bool = True,
+                             fmax: float = 0.05,
+                             interval: float = 20.0,
+                             use_converged_only: bool = True,
+                             **kwargs) -> Self:
+        """Calculate potential energy profile for a torsion angle.
+
+        Args:
+            calculator (str | Callable): 'MMFF', 'UFF', or ASE calculator.
+            indices (tuple): atom indices (i,j,k,l) for a torsion angle
+            simplify (bool, optional): whether to use fragementation. Defaults to True.
+            fmax (float, optional): convergence limit for optimize. Defaults to 0.05.
+            interval (float, optional): angle intervals. Defaults to 20.0.
+            use_converged_only (bool, optional): whether to use only converged data. Defaults to True.
+
+        Returns:
+            Self: modified self.
+        """
+        ref_conf = self.copy()
+
+        data = {'indices': indices,
+                'angle': [], 
+                'init': [], 
+                'last': [], 
+                'Converged': [],
+                }
+        
+        if simplify:
+            frag, frag_ijkl = create_torsion_fragment(ref_conf.rdmol, indices)
+            frag_conf = Conf(frag)
+            for angle in np.arange(-180.0, 180.0, interval): 
+                # Iterated numpy.ndarray does not contain the last 180: -180., ..., (180).
+                conf = frag_conf.copy()
+                conf.set_torsion(*frag_ijkl, angle) # atoms bonded to `l` move.
+                conf = conf.optimize(calculator, fmax, **kwargs)
+                # conf.optimize() updates coordinates and conf.props: 
+                #   `E_tot_init(kcal/mol)`, `E_tot(kcal/mol)`, `Converged`.
+                data['angle'].append(angle)
+                data['init'].append(conf.props['E_tot_init(kcal/mol)'])
+                data['last'].append(conf.props['E_tot(kcal/mol)'])
+                data['Converged'].append(conf.props['Converged'])
+                frag_cleaned, _ = clean_2d(frag, reset_isotope=True, remove_H=True)
+                # to serialize the molecule
+                data['frag'] = Chem.MolToMolBlock(frag_cleaned)
+                data['frag_indices'] = frag_ijkl
+        else:
+            for angle in np.arange(-180.0, 180.0, interval): 
+                # Iterated numpy.ndarray does not contain the last 180: -180., ..., (180).
+                conf = ref_conf.copy()
+                conf.set_torsion(*indices, angle) # atoms bonded to `l` move.
+                conf = conf.optimize(calculator, fmax, **kwargs)
+                # conf.optimize() updates coordinates and conf.props: 
+                #   `E_tot_init(kcal/mol)`, `E_tot(kcal/mol)`, `Converged`.
+                data['angle'].append(conf.props['angle'])
+                data['init'].append(conf.props['E_tot_init(kcal/mol)'])
+                data['last'].append(conf.props['E_tot(kcal/mol)'])
+                data['Converged'].append(conf.props['Converged'])
+        
+        # Post-processing        
+        if use_converged_only:
+            data['angle'] = list(itertools.compress(data['angle'], data['Converged']))
+            data['init' ] = list(itertools.compress(data['init' ], data['Converged']))
+            data['last' ] = list(itertools.compress(data['last' ], data['Converged']))
+        
+        relax = np.array(data['init']) - np.median(data['last'])
+        E_rel = relax - np.min(relax)
+
+        torsion_energy_profile = {
+            'indices' : data['indices'],
+            'angle' : np.round(np.array(data['angle']), 1).tolist(), # np.ndarray -> list for serialization
+            'E_rel(kcal/mol)': np.round(E_rel, 2).tolist(), # np.ndarray -> list for serialization
+            }
+        
+        if simplify:
+            torsion_energy_profile.update({
+                'frag' : data.get('frag', None),
+                'frag_indices' : data.get('frag_indices', None),
+            })
+
+        self.props['torsion'] = torsion_energy_profile
+        self.props['torsion_calculator'] = str(calculator)
+
+        return self
+    
+
+        
     def torsion_energies(self,
                          calculator: str | Callable,
                          torsion_key: int | None = None,
@@ -427,80 +526,23 @@ class Conf:
             Self: modified self.
         """
 
-        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]}
-
-        ref_conf = self.copy()
-
-        data = {}
+        torsion_atoms_dict = self.torsion_atoms() # {0: (5, 4, 3, 1)}
+        if (torsion_key is not None) and torsion_atoms_dict.get(torsion_key):
+            torsion_atoms_dict = {torsion_key: torsion_atoms_dict.get(torsion_key)}
+            # single torsion angle atom indices
 
-        if simplify:
-            for tk, indices in torsion_atoms_indices.items():
-                frag, frag_ijkl = create_torsion_fragment(ref_conf.rdmol, indices)
-                frag_conf = Conf(frag)
-                data[tk] = {'indices': indices, 'angle':[], 'init':[], 'last':[], 'Converged':[]}
-                for angle in np.arange(-180.0, 180.0, interval): 
-                    # Iterated numpy.ndarray does not contain the last 180: -180., ..., (180).
-                    conf = frag_conf.copy()
-                    conf.props.update({'torsion_key': tk, 'angle': float(angle)})
-                    conf.set_torsion(*frag_ijkl, angle) # atoms bonded to `l` move.
-                    conf = conf.optimize(calculator, fmax, **kwargs)
-                    # conf.optimize() updates coordinates and conf.props: 
-                    #   `angle`, `E_tot_init(kcal/mol)`, `E_tot(kcal/mol)`, `Converged`.
-                    tk = conf.props['torsion_key']
-                    data[tk]['angle'].append(conf.props['angle'])
-                    data[tk]['init'].append(conf.props['E_tot_init(kcal/mol)'])
-                    data[tk]['last'].append(conf.props['E_tot(kcal/mol)'])
-                    data[tk]['Converged'].append(conf.props['Converged'])
-                    frag_cleaned, _ = clean_2d(frag, reset_isotope=True, remove_H=True)
-                    # to serialize the molecule
-                    data[tk]['frag'] = Chem.MolToMolBlock(frag_cleaned)
-                    data[tk]['frag_indices'] = frag_ijkl
+        conf = self.copy()
 
-        else:
-            # mol.confs will be populated with torsion conformers. 
-            # It is designed for a batch optimization in the future.
-            torsion_angle_confs = []
-            for tk, indices in torsion_atoms_indices.items():
-                data[tk] = {'indices': indices, 'angle':[], 'init':[], 'last':[], 'Converged':[]}
-                for angle in np.arange(-180.0, 180.0, interval): 
-                    # Iterated numpy.ndarray does not contain the last 180: -180., ..., (180).
-                    x = ref_conf.copy()
-                    x.props.update({'torsion_key': tk, 'angle': float(angle)})
-                    x.set_torsion(*indices, angle) # atoms bonded to `l` move.
-                    torsion_angle_confs.append(x)
-
-            # Calculate relaxation energies
-            for conf in torsion_angle_confs:
-                conf = conf.optimize(calculator, fmax, **kwargs)
-                # conf.optimize() updates coordinates and conf.props: 
-                #   `angle`, `E_tot_init(kcal/mol)`, `E_tot(kcal/mol)`, `Converged`.
-                tk = conf.props['torsion_key']
-                data[tk]['angle'].append(conf.props['angle'])
-                data[tk]['init'].append(conf.props['E_tot_init(kcal/mol)'])
-                data[tk]['last'].append(conf.props['E_tot(kcal/mol)'])
-                data[tk]['Converged'].append(conf.props['Converged'])
-        
-        # Post-processing
         torsion_energy_profiles = {}
-        for tk, dictdata in data.items():
-            if use_converged_only:
-                dictdata['angle'] = list(itertools.compress(dictdata['angle'], dictdata['Converged']))
-                dictdata['init'] = list(itertools.compress(dictdata['init'], dictdata['Converged']))
-                dictdata['last'] = list(itertools.compress(dictdata['last'], dictdata['Converged']))
-            relax = np.array(dictdata['init']) - np.median(dictdata['last'])
-            E_rel = relax - np.min(relax)
-            torsion_energy_profiles[tk] = {
-                'indices' : dictdata['indices'],
-                'angle' : np.round(np.array(dictdata['angle']), 1).tolist(), # np.ndarray -> list for serialization
-                'E_rel(kcal/mol)': np.round(E_rel, 2).tolist(), # np.ndarray -> list for serialization
-                'frag' : dictdata.get('frag', None),
-                'frag_indices' : dictdata.get('frag_indices', None),
-                }
-
+        for tk, indices in torsion_atoms_dict.items():
+            conf = conf.torsion_energies_one(calculator, 
+                                             indices, 
+                                             simplify, 
+                                             fmax, 
+                                             interval, 
+                                             use_converged_only)
+            torsion_energy_profiles[tk] = conf.props['torsion']
+        
         self.props['torsion'] = torsion_energy_profiles
         self.props['torsion_calculator'] = str(calculator)
 
@@ -539,7 +581,7 @@ class Conf:
             return json.dumps(self.props)
     
 
-    def serialize(self, decimals: int = 3) -> str:
+    def serialize(self, decimals: int = 3, compressed: bool = False) -> str:
         """Serialize information necessary to rebuild a Conf object.
         Args:
             decimals (int, optional): number of decimal places for float data type. Defaults to 3.
@@ -548,16 +590,21 @@ class Conf:
             str: serialized string for json.loads()
         """
         serialized = json.dumps({
-            'name' : self.name, 
-            'natoms': self.natoms, 
+            'name' : self.name,
+            'natoms': self.natoms,
+            'charge': self.charge,
+            'spin': self.spin,
             'props' : recursive_round(self.props, decimals),
             'molblock' : self.to_molblock(),
             })
 
+        if compressed:
+            serialized = compress_string(serialized)
+            
         return serialized
 
 
-    def deserialize(self, serialized: str) -> Self:
+    def deserialize(self, serialized: str, compressed: bool = False) -> Self:
         """De-serialize information and rebuild a Conf object.
         
         Example:
@@ -570,19 +617,27 @@ class Conf:
         Returns:
             Self: modified self.
         """
+        if compressed:
+            serialized = decompress_string(serialized)
+
         data = json.loads(serialized)
 
         self.name = data['name']
-        self.natoms = data['natoms']
+        self.natoms = int(data['natoms'])
+        self.charge = int(data['charge'])
+        self.spin = int(data['spin'])
         self.props = data['props']
         self.rdmol = Chem.MolFromMolBlock(data['molblock'], sanitize=False, removeHs=False)
 
         return self
 
 
-    def to_molblock(self) -> str:
+    def to_molblock(self, compressed: bool = False) -> str:
         """Returns MolBlock"""
-        return Chem.MolToMolBlock(self.rdmol)
+        molblock = Chem.MolToMolBlock(self.rdmol)
+        if compressed:
+            molblock = compress_string(molblock)
+        return molblock
 
 
     def to_xyz(self) -> str:

rdworks/mol.py

@@ -37,7 +37,7 @@ from rdworks.std import generate_inchi_key, desalt_smiles, standardize, clean_2d
 from rdworks.xml import list_predefined_xml, get_predefined_xml, parse_xml
 from rdworks.scaffold import rigid_fragment_indices
 from rdworks.descriptor import rd_descriptor, rd_descriptor_f
-from rdworks.utils import convert_tril_to_symm, QT, recursive_round
+from rdworks.utils import convert_tril_to_symm, QT, recursive_round, compress_string, decompress_string
 from rdworks.units import ev2kcalpermol
 from rdworks.autograph import NMRCLUST, DynamicTreeCut, RCKmeans, AutoGraph
 from rdworks.bitqt import BitQT
@@ -83,17 +83,18 @@ class Mol:
         """
         assert isinstance(molecule, str | Chem.Mol | Conf) or molecule is None
 
+        self.name = ''
         self.rdmol = None # 2D, one and only one Conformer
         self.smiles = '' # isomeric SMILES
         self.confs = [] # container for 3D conformers
-        self.name = ''
         self.InChIKey = '' # 27 characters (SHA-256 hash of InChI)
-        self.InChI = ''
         self.props = {}
-        self.fp = None
+        
         self.max_workers = max_workers
         self.chunksize = chunksize
         self.progress = progress
+        
+        self.fp = None
 
         if molecule is None:
             return
@@ -1557,7 +1558,7 @@ class Mol:
         return json.dumps(props)
 
 
-    def serialize(self, decimals: int = 2) -> str:
+    def serialize(self, decimals: int = 2, compressed: bool = False) -> str:
         """Serialize information necessary to rebuild a Mol object.
 
         Args:
@@ -1569,14 +1570,18 @@ class Mol:
         serialized = json.dumps({
             'name'  : self.name,
             'smiles': self.smiles,
+            'InChIKey': self.InChIKey,
             'props' : recursive_round(self.props, decimals),
             'confs' : [conf.serialize() for conf in self.confs],
             })
         
+        if compressed:
+            serialized = compress_string(serialized)
+
         return serialized
 
     
-    def deserialize(self, serialized: str) -> Self:
+    def deserialize(self, serialized: str, compressed: bool = False) -> Self:
         """De-serialize the information and build a new Mol object.
 
         Example:
@@ -1589,13 +1594,16 @@ class Mol:
         Returns:
             Self: modified self.
         """
+        if compressed:
+            serialized = decompress_string(serialized)
+            
         data = json.loads(serialized)
 
         self.name = data['name']
         self.smiles = data['smiles'] # isomeric SMILES, no H
         self.rdmol = Chem.MolFromSmiles(data['smiles']) # for 2D depiction
         self.rdmol.SetProp('_Name', self.name)
-        self.InChIKey = generate_inchi_key(self.rdmol)
+        self.InChIKey = data['InChIKey']
         self.props = data['props']
         self.confs = [Conf().deserialize(_) for _ in data['confs']] # for 3D conformers (iterable)
         

rdworks/testdata.py

@@ -0,0 +1,24 @@
+drugs = {
+    'Acetaminophen': 'CC(=O)Nc1ccc(O)cc1',
+    'Aspirin': 'CC(=O)OC1=CC=CC=C1C(=O)O',
+    'Atorvastatin': 'CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4',
+    'Atovaquone': 'C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O',
+    'Cefdinir': 'C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O',
+    'Chlorprothixene': 'CN(CC/C=C1C2=CC=CC=C2SC3=C/1C=C(Cl)C=C3)C',
+    'Cimetidine': 'CC1=C(N=CN1)CSCCNC(=NC)NC#N',
+    'Clomipramine': 'CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl',
+    'Ethopropazine': 'CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31',
+    'Famotidine': 'C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N',
+    'Fluconazole': 'C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O',
+    'Granisetron': 'CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C',
+    'Leflunomide': 'CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F',
+    'Linezolid': 'CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F',
+    'Methixene': 'CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24',
+    'Molindone': 'CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C',
+    'Paroxetine': 'C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4',
+    'Pergolide': 'CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC',
+    'Rifampin': 'C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C',
+    'Simvastatin': 'O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC',
+    'Sitagliptin': 'Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F',
+    'Sofosbuvir': 'C[C@@H](C(OC(C)C)=O)N[P@](OC[C@@H]1[C@H]([C@@](F)([C@@H](O1)N2C=CC(NC2=O)=O)C)O)(OC3=CC=CC=C3)=O',
+    }

rdworks/utils.py

@@ -1,6 +1,8 @@
 import numpy as np
 import math
 import operator
+import gzip
+import base64
 
 from pathlib import Path
 from types import SimpleNamespace
@@ -14,6 +16,33 @@ from rdkit import Chem
 from rdworks.autograph.centroid import centroid_medoid
 
 
+def compress_string(text: str) -> str:
+    """compress string to base64-encoded string.
+
+    Args:
+        text (str): original string.
+
+    Returns:
+        str: base64-encoded compressed string.
+    """
+    compressed_bytes = gzip.compress(text.encode('utf-8'))
+    return base64.b64encode(compressed_bytes).decode('utf-8')
+
+
+def decompress_string(compressed_text: str) -> str:
+    """decompress base64-encoded string to original string.
+
+    Args:
+        compressed_text (str): base64-encoded compressed string.
+
+    Returns:
+        str: original string.
+    """
+    compressed_bytes = base64.b64decode(compressed_text)
+    decompressed_text = gzip.decompress(compressed_bytes).decode('utf-8')
+    return decompressed_text
+
+
 def compute(fn:Callable, largs: list, **kwargs) -> list:
     max_workers = kwargs.get('max_workers', 1)
     chunksize   = kwargs.get('chunksize', 10)

{rdworks-0.38.1.dist-info → rdworks-0.40.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rdworks
-Version: 0.38.1
+Version: 0.40.1
 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-0.38.1.dist-info → rdworks-0.40.1.dist-info}/RECORD

@@ -1,10 +1,10 @@
-rdworks/__init__.py,sha256=I7VqtqGi1BTUMH2KV5AU3UWjjteuPPjdB3td8SDB4sE,1368
-rdworks/conf.py,sha256=5j6KxncNn9eb3F-O3_S631azx-SK_KQ6oDAnf3Cke0A,28782
+rdworks/__init__.py,sha256=u0oNboUCvBT6mkw6z5qRQiMVr-aglMbFITjb7Ut-DEM,1368
+rdworks/conf.py,sha256=vMKVaHKvlPQ87CNfROodzwZ7l9h-tFCs8MGwon6_sJU,30823
 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=R6ifd-KIquR9ayl1_HCOE9-tXm89vk9vkHPkQtHsRNU,67787
+rdworks/mol.py,sha256=JC1IHM6mw9uap_uV3i5d6ZAnZqA1kcyOnvwB6lgH4xA,68070
 rdworks/mollibr.py,sha256=X4UBO6Ga-QmNS7RwUiaDYAx0Q5hnWs71yTkEpH02Qb4,37696
 rdworks/pka.py,sha256=NVJVfpcNEMlX5QRyLBgUM7GIT7VMjO-llAR4LWc8J2c,1656
 rdworks/readin.py,sha256=0bnVcZcAmSLqc6zu1mYcv0LdBv2agQfOpKGwpSRL9VE,11742
@@ -13,9 +13,10 @@ rdworks/scaffold.py,sha256=60T5YacyxZsEpDo_J5Qxulm2YNQO4EQR8PcNUwjn1QU,22026
 rdworks/std.py,sha256=qOVS_lGogueLKh4rsbrsYIMR0c7z_xh6BqLEzD4X9sE,7938
 rdworks/stereoisomers.py,sha256=g8hhPI-mbYX-MzbF1uAqo5fDZOCNiKYjxI-kLBGdGgg,4980
 rdworks/tautomers.py,sha256=gtZHZJ-aJbryhBdljHbfjx7xhVW3u_OzdYPtwPail54,610
+rdworks/testdata.py,sha256=TmbNPA-ju6nTBt_Yts4EJUFmL9Cd6DCVXrDF42QLlHw,1732
 rdworks/torsion.py,sha256=qTRJWsxSktqprL8pUHWEOoV2dKEgoMozh3BB0eGNlZ8,18571
 rdworks/units.py,sha256=nljKPHcr6IWoAp0CkL7y1gSNDd6a07NeVfxXwSMuHQM,365
-rdworks/utils.py,sha256=IxgFniUvjXlJuNJ1Sx9hsJknNNSglP6qzFyz8vdgDcw,13406
+rdworks/utils.py,sha256=d2Sio8WTlGPsmBOHIYDCMWg_7X4rTWjJQAqzd7ywo2A,14191
 rdworks/xml.py,sha256=aaMhwVRGvt1VzasaKDnkYnZ4kp2cIgvGb1CsmMgwQ_c,10704
 rdworks/autograph/__init__.py,sha256=0Qfjwo0h4Q0n08zsqHRbuNOZms6MuNXnWErnQpQ6Px0,140
 rdworks/autograph/autograph.py,sha256=frjsUaCTOD-Z1lYPzOxRoTtqMMiYroWAy6tSwKn3CUA,8769
@@ -65,8 +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-0.38.1.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
-rdworks-0.38.1.dist-info/METADATA,sha256=_uZpCzy6HddNOJ1adyBo5oM0VX2-bhCBKz8P_7XHKbg,1183
-rdworks-0.38.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-rdworks-0.38.1.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
-rdworks-0.38.1.dist-info/RECORD,,
+rdworks-0.40.1.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
+rdworks-0.40.1.dist-info/METADATA,sha256=ksYcRcoRSez6WZGRR-0mEMLWk0aO_A3fvK3QVHcHEpw,1183
+rdworks-0.40.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+rdworks-0.40.1.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
+rdworks-0.40.1.dist-info/RECORD,,