rdworks 0.43.3__py3-none-any.whl → 0.45.2__py3-none-any.whl

rdworks/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.43.3'
+__version__ = '0.45.2'
 
 from rdworks.conf    import Conf
 from rdworks.mol     import Mol

rdworks/conf.py

@@ -210,7 +210,7 @@ class Conf:
             
             if calculator.lower() == 'xTB'.lower():
                 water = kwargs.get('water', None)
-                result = GFN2xTB(self.rdmol).optimize(water=water)
+                results = GFN2xTB(self.rdmol).optimize(water=water)
                 # SimpleNamespace(
                 #         PE = datadict['total energy'] * hartree2kcalpermol,
                 #         charges = datadict['partial charges'],
@@ -218,8 +218,8 @@ class Conf:
                 #         geometry = rdmol_opt,
                 # )
                 try:
-                    self.rdmol = result.geometry
-                    PE_final = result.PE
+                    self.rdmol = results.geometry
+                    PE_final = results.PE
                     retcode = 0
                 except:
                     retcode = 1
@@ -382,7 +382,14 @@ class Conf:
         if isinstance(calculator, str):
             if calculator.lower() == 'xTB'.lower():
                 water = kwargs.get('water', None)
-                PE = GFN2xTB(self.rdmol).singlepoint(water=water)
+                results = GFN2xTB(self.rdmol).singlepoint(water=water)
+                # SimpleNamespace(
+                #     PE = datadict['total energy'] * hartree2kcalpermol,
+                #     Gsolv = Gsolv, 
+                #     charges = datadict['partial charges'], 
+                #     wbo = Wiberg_bond_orders,
+                #     )
+                PE = results.PE
             
             elif calculator.lower() == 'MMFF94'.lower() or calculator.lower() == 'MMFF'.lower():
                 mp = Chem.rdForceFieldHelpers.MMFFGetMoleculeProperties(self.rdmol, mmffVariant='MMFF94')
@@ -677,6 +684,42 @@ class Conf:
         return '\n'.join(lines)
 
 
+    def to_turbomole_coord(self, bohr: bool = False) -> str:
+        """Returns TURBOMOLE coord file formatted strings.
+
+        Turbomole coord file format:
+
+            - It starts with the keyword `$coord`.
+            - Each line after the $coord line specifies an atom, consisting of:
+                - Three real numbers representing the Cartesian coordinates (x, y, z).
+                - A string for the element name.
+                - Optional: an "f" label at the end to indicate that the atom's coordinates are frozen during optimization.
+            - Coordinates can be given in Bohr (default), Ångström (`$coord angs`), or fractional coordinates (`$coord frac`).
+            - Optional data groups like periodicity (`$periodic`), lattice parameters (`$lattice`), and cell parameters (`$cell`) can also be included. 
+            - Regarding precision:
+                The precision of the coordinates is crucial for accurate calculations, especially geometry optimizations.
+                Tools like the TURBOMOLEOptimizer might check for differences in atomic positions with a tolerance of 1e-13. 
+
+        Args:
+            bohr (bool): whether to use Bohr units of the coordinates. Defaults to False.
+                Otherwise, Angstrom units will be used.
+        
+        Returns:
+            str: TURBOMOLE coord formatted file.
+        """
+        if bohr:
+            lines = ["$coord"]
+        else:
+            lines = ["$coord angs"]
+
+        for (x, y, z), e in zip(self.positions(), self.symbols()):
+            lines.append(f"{x:20.15f} {y:20.15f} {z:20.15f} {e}")
+        
+        lines.append("$end")
+
+        return '\n'.join(lines)
+        
+
     def to_sdf(self, props:bool=True) -> str:
         """Returns the SDF-formatted strings.
 

rdworks/xtb/wrapper.py

@@ -4,6 +4,8 @@ import subprocess
 import json
 import tempfile
 import logging
+import shutil
+import re
 
 from pathlib import Path
 from types import SimpleNamespace
@@ -12,7 +14,7 @@ from rdkit import Chem
 from rdkit.Geometry import Point3D
 
 
-main_logger = logging.getLogger()
+logger = logging.getLogger()
 
 # In ASE, the default energy unit is eV (electron volt).
 # It will be converted to kcal/mol
@@ -23,13 +25,15 @@ ev2kcalpermol = 23.060547830619026
 
 
 class GFN2xTB:
-    def __init__(self, molecule: Chem.Mol | None = None, ncores: int = 4):
-        if isinstance(molecule, Chem.Mol):
-            assert molecule.GetConformer().Is3D(), "requires 3D coordinates"
-            self.rdmol = molecule
-            self.natoms = molecule.GetNumAtoms()
-            self.symbols = [ atom.GetSymbol() for atom in molecule.GetAtoms() ]
-            self.positions = molecule.GetConformer().GetPositions().tolist()
+    def __init__(self, molecule: Chem.Mol, ncores: int = 8):
+        assert isinstance(molecule, Chem.Mol), "molecule is not rdkit.Chem.Mol type"
+        assert molecule.GetConformer().Is3D(), "molecule is not a 3D conformer"
+        assert self.is_xtb_ready(), "xtb is not accessible"
+
+        self.rdmol = molecule
+        self.natoms = molecule.GetNumAtoms()
+        self.symbols = [ atom.GetSymbol() for atom in molecule.GetAtoms() ]
+        self.positions = molecule.GetConformer().GetPositions().tolist()
 
         # Parallelisation
         os.environ['OMP_STACKSIZE'] = '4G'
@@ -58,6 +62,45 @@ class GFN2xTB:
         return None
 
 
+    def is_xtb_ready(self, cmd: str = 'xtb') -> bool:
+        """Check if xtb is available.
+
+        Returns:
+            bool: True if `xtb` is available, False otherwise.
+        """
+        return shutil.which(cmd) is not None
+
+
+    def is_cpx_ready(self, cmd: str = 'cpx') -> bool:
+        """Checks if the CPCM-X command-line tool, `cpx`, is accessible in the system.
+
+        Returns:
+            bool: True if the cpx is found, False otherwise.
+        """
+        return shutil.which(cmd) is not None
+    
+
+    def is_cpcmx_ready(self) -> bool:
+        """Checks if xtb works with the `--cpcmx` option.
+
+        xtb distributed by the conda does not include CPCM-X function (as of June 17, 2025). 
+        xtb installed from the github source codes by using meson and ninja includes it.
+
+        Returns:
+            bool: True if the --cpcmx option is working, False otherwise.
+        """
+        cmd = ['xtb', '--cpcmx']
+        proc = subprocess.run(cmd, capture_output=True, text=True)
+        # we are expecting an error because no input file is given
+        assert proc.returncode != 0
+        for line in proc.stdout.split('\n'):
+            line = line.strip()
+            if 'CPCM-X library was not included' in line:
+                return False
+        
+        return True
+
+
     def to_xyz(self) -> str:
         """Export to XYZ formatted string.
 
@@ -71,17 +114,53 @@ class GFN2xTB:
         return '\n'.join(lines)
 
 
-    def load_xyz(self, geometry_path: Path) -> Chem.Mol:
+    def to_turbomole_coord(self, bohr: bool = False) -> str:
+        """Returns TURBOMOLE coord file formatted strings.
+
+        Turbomole coord file format:
+
+            - It starts with the keyword `$coord`.
+            - Each line after the $coord line specifies an atom, consisting of:
+                - Three real numbers representing the Cartesian coordinates (x, y, z).
+                - A string for the element name.
+                - Optional: an "f" label at the end to indicate that the atom's coordinates are frozen during optimization.
+            - Coordinates can be given in Bohr (default), Ångström (`$coord angs`), or fractional coordinates (`$coord frac`).
+            - Optional data groups like periodicity (`$periodic`), lattice parameters (`$lattice`), and cell parameters (`$cell`) can also be included. 
+            - Regarding precision:
+                The precision of the coordinates is crucial for accurate calculations, especially geometry optimizations.
+                Tools like the TURBOMOLEOptimizer might check for differences in atomic positions with a tolerance of 1e-13. 
+
+        Args:
+            bohr (bool): whether to use Bohr units of the coordinates. Defaults to False.
+                Otherwise, Angstrom units will be used.
+        
+        Returns:
+            str: TURBOMOLE coord formatted file.
+        """
+        if bohr:
+            lines = ["$coord"]
+        else:
+            lines = ["$coord angs"]
+
+        for (x, y, z), e in zip(self.positions, self.symbols):
+            lines.append(f"{x:20.15f} {y:20.15f} {z:20.15f} {e}")
+        
+        lines.append("$end")
+
+        return '\n'.join(lines)
+
+
+    def load_xyz(self, geometry_input_path: Path) -> Chem.Mol:
         """Load geometry.
 
         Args:
-            geometry_path (Path): pathlib.Path to the xyz 
+            geometry_input_path (Path): pathlib.Path to the xyz 
 
         Returns:
             Chem.Mol: rdkit Chem.Mol object.
         """
         rdmol_opt = Chem.Mol(self.rdmol)
-        with open(geometry_path, 'r') as f:
+        with open(geometry_input_path, 'r') as f:
             for lineno, line in enumerate(f):
                 if lineno == 0:
                     assert int(line.strip()) == self.natoms
@@ -100,6 +179,8 @@ class GFN2xTB:
     def load_wbo(self, wbo_path: Path) -> dict[tuple[int, int], float]:
         """Load Wiberg bond order.
 
+        singlepoint() creates a wbo output file.
+
         Args:
             wbo_path (Path): path to the wbo file.
 
@@ -125,6 +206,104 @@ class GFN2xTB:
             return Wiberg_bond_orders
 
 
+    def cpx(self, verbose: bool = False) -> float | None:
+        """Runs cpx and returns Gsolv (kcal/mol)
+
+        Warning: 
+            Solvation energy obtained from `xtb --cpcmx water` differs from
+            `cpx --solvent water` (difference between gas.out and solv.out in terms of total energy).
+            There are other correction terms not clearly defined in the output files.
+            So, this method is not reliable and should be discarded
+
+        Returns:
+            float or None: Gsolv energy in kcal/mol or None.
+        """
+        with tempfile.TemporaryDirectory() as temp_dir: # tmpdir is a string
+            workdir = Path(temp_dir)
+            if verbose:
+                logger.info(f'xtb.cpx workdir= {temp_dir}')
+            
+            geometry_input_path = workdir / 'coord'
+            geometry_output_path = workdir / 'xtbtopo.mol'
+            gas_out_path = workdir / 'gas.out'
+            solv_out_path = workdir / 'solv.out'
+            wbo_path = workdir / 'wbo'
+         
+            with open(geometry_input_path, 'w') as f:
+                f.write(self.to_turbomole_coord())
+        
+            cmd = ['cpx']
+            options = ['--solvent', 'water']
+            
+            proc = subprocess.run(cmd + options, cwd=temp_dir, capture_output=True, text=True)
+            # cpx creates the following files:
+            # charges  gas.energy    solute_sigma.txt   solvent_sigma.txt   xtbtopo.mol
+            # coord    gas.out       solute_sigma3.txt  solvent_sigma3.txt
+            # error    solute.cosmo  solv.out           wbo
+
+            # example of solv.out
+            #  :::::::::::::::::::::::::::::::::::::::::::::::::::::
+            #  ::                     SUMMARY                     ::
+            #  :::::::::::::::::::::::::::::::::::::::::::::::::::::
+            #  :: total energy            -119.507131639760 Eh    ::
+            #  :: w/o Gsasa/hb/shift      -119.494560363045 Eh    ::
+            #  :: gradient norm              0.084154442395 Eh/a0 ::
+            #  :: HOMO-LUMO gap              2.966157362876 eV    ::
+            #  ::.................................................::
+            #  :: SCC energy              -121.121278922798 Eh    ::
+            #  :: -> isotropic ES            0.180705208303 Eh    ::
+            #  :: -> anisotropic ES          0.003924951393 Eh    ::
+            #  :: -> anisotropic XC          0.040710819025 Eh    ::
+            #  :: -> dispersion             -0.088336282215 Eh    ::
+            #  :: -> Gsolv                  -0.039236762590 Eh    ::
+            #  ::    -> Gelec               -0.026665485874 Eh    ::
+            #  ::    -> Gsasa               -0.012571276716 Eh    ::
+            #  ::    -> Ghb                  0.000000000000 Eh    ::
+            #  ::    -> Gshift               0.000000000000 Eh    ::
+            #  :: repulsion energy           1.614147283037 Eh    ::
+            #  :: add. restraining           0.000000000000 Eh    ::
+            #  :: total charge              -0.000000000000 e     ::
+            #  :::::::::::::::::::::::::::::::::::::::::::::::::::::
+
+            # example gas.out
+            # :::::::::::::::::::::::::::::::::::::::::::::::::::::
+            #  ::                     SUMMARY                     ::
+            #  :::::::::::::::::::::::::::::::::::::::::::::::::::::
+            #  :: total energy            -119.473726280382 Eh    ::
+            #  :: gradient norm              0.085445002241 Eh/a0 ::
+            #  :: HOMO-LUMO gap              2.562893747102 eV    ::
+            #  ::.................................................::
+            #  :: SCC energy              -121.087873563419 Eh    ::
+            #  :: -> isotropic ES            0.152557320965 Eh    ::
+            #  :: -> anisotropic ES          0.007343156635 Eh    ::
+            #  :: -> anisotropic XC          0.039625076440 Eh    ::
+            #  :: -> dispersion             -0.088605122696 Eh    ::
+            #  :: repulsion energy           1.614147283037 Eh    ::
+            #  :: add. restraining           0.000000000000 Eh    ::
+            #  :: total charge              -0.000000000000 e     ::
+            #  :::::::::::::::::::::::::::::::::::::::::::::::::::::
+
+            if proc.returncode == 0:
+                total_energy_solv = None
+                total_energy_gas = None
+                
+                with open(solv_out_path, 'r') as f:
+                    for line in f:
+                        if 'total energy' in line:
+                            m = re.search(r"total energy\s+(?P<solv>[-+]?\d*\.?\d+)\s+Eh", line)
+                            total_energy_solv = float(m.group('solv'))
+                with open(gas_out_path, 'r') as f:
+                    for line in f:
+                        if 'total energy' in line:
+                            m = re.search(r"total energy\s+(?P<gas>[-+]?\d*.?\d+)\s+Eh", line)
+                            total_energy_gas = float(m.group('gas'))
+                
+                if total_energy_solv and total_energy_gas:
+                    return (total_energy_solv - total_energy_gas) * hartree2kcalpermol
+        
+        return None
+
+
     def singlepoint(self, water: str | None = None, verbose: bool = False) -> SimpleNamespace:
         """Calculate single point energy.
         
@@ -142,25 +321,33 @@ class GFN2xTB:
         with tempfile.TemporaryDirectory() as temp_dir: # tmpdir is a string
             workdir = Path(temp_dir)
             if verbose:
-                main_logger.info(f'xtb.singlepoint workdir= {temp_dir}')
+                logger.info(f'xtb.singlepoint workdir= {temp_dir}')
             
-            geometry_path = workdir / 'geometry.xyz'
+            geometry_input_path = workdir / 'geometry.xyz'
             xtbout_path = workdir / 'xtbout.json'
+            stdout_path = workdir / 'fort.6'
             wbo_path = workdir / 'wbo'
+            geometry_output_path = workdir / 'xtbtopo.mol'
             
-            with open(geometry_path, 'w') as geometry:
+            with open(geometry_input_path, 'w') as geometry:
                 geometry.write(self.to_xyz())
             
-            cmd = ['xtb', geometry_path.as_posix()]
+            cmd = ['xtb', geometry_input_path.as_posix()]
             
             options = ['--gfn', '2', '--json']
             
+            Gsolv = None
+            
             if water is not None and isinstance(water, str):
                 if water == 'gbsa':
                     options += ['--gbsa', 'H2O']
+                    # it does not provide Gsolv contribution to the total energy
                 elif water == 'alpb':
                     options += ['--alpb', 'water']
-            
+                    # it does not provide Gsolv contribution to the total energy
+                elif water == 'cpcmx' and self.is_cpcmx_ready():
+                    options += ['--cpcmx', 'water']
+
             # 'xtbout.json', 'xtbrestart', 'xtbtopo.mol', 'charges', and 'wbo' files will be 
             # created in the current working directory.
             proc = subprocess.run(cmd + options, cwd=temp_dir, capture_output=True, text=True)
@@ -172,16 +359,31 @@ class GFN2xTB:
             #     print("Error:")
             #     print(proc.stderr)
             
-            if proc.returncode == 0 and xtbout_path.is_file():
-                with open(xtbout_path, 'r') as f:
-                    datadict = json.load(f) # takes the file object as input
-
+            if proc.returncode == 0:
+                if xtbout_path.is_file():
+                    with open(xtbout_path, 'r') as f:
+                        datadict = json.load(f) # takes the file object as input
+                                 
+                if (water is not None) and (Gsolv is None) and stdout_path.is_file():
+                    #  Free Energy contributions:                       [Eh]        [kcal/mol]
+                    # -------------------------------------------------------------------------
+                    #  solvation free energy (dG_solv):             -0.92587E-03    -0.58099
+                    #  gas phase energy (E)                         -0.52068E+01
+                    # -------------------------------------------------------------------------
+                    #  total free energy (dG)                       -0.52077E+01
+                    with open(stdout_path, 'r') as f:
+                        for line in f:
+                            if 'solvation free energy' in line:
+                                m = re.search(r"solvation free energy \(dG_solv\)\:\s+[-+]?\d*\.?\d+E[-+]?\d*\s+(?P<kcalpermol>[-+]?\d*\.?\d+)", line)
+                                Gsolv = float(m.group('kcalpermol'))
+                
                 Wiberg_bond_orders = self.load_wbo(wbo_path)
 
                 return SimpleNamespace(
-                    PE = datadict['total energy'] * hartree2kcalpermol, 
+                    PE = datadict['total energy'] * hartree2kcalpermol,
+                    Gsolv = Gsolv, 
                     charges = datadict['partial charges'], 
-                    wbo = Wiberg_bond_orders, 
+                    wbo = Wiberg_bond_orders,
                     ) 
         
         # something went wrong if it reaches here          
@@ -210,17 +412,17 @@ class GFN2xTB:
         with tempfile.TemporaryDirectory() as temp_dir: # tmpdir is a string
             workdir = Path(temp_dir)
             if verbose:
-                main_logger.info(f'xtb.optimize workdir= {temp_dir}')
+                logger.info(f'xtb.optimize workdir= {temp_dir}')
             
-            geometry_path = workdir / 'geometry.xyz'
+            geometry_input_path = workdir / 'geometry.xyz'
             xtbout_path = workdir / 'xtbout.json'
-            xtbopt_path = workdir / 'xtbopt.xyz'
+            geometry_output_path = workdir / 'xtbopt.xyz'
             wbo_path = workdir / 'wbo'
             
-            with open(geometry_path, 'w') as geometry:
+            with open(geometry_input_path, 'w') as geometry:
                 geometry.write(self.to_xyz())
 
-            cmd = ['xtb', geometry_path.as_posix()]
+            cmd = ['xtb', geometry_input_path.as_posix()]
 
             options = ['--opt', '--gfn', '2', '--json']
 
@@ -229,6 +431,8 @@ class GFN2xTB:
                     options += ['--gbsa', 'H2O']
                 elif water == 'alpb':
                     options += ['--alpb', 'water']
+                elif water == 'cpcmx':
+                    logger.warning('optimize with --cpcmx option is not implemented in xtb yet')
 
             proc = subprocess.run(cmd + options, cwd=temp_dir, capture_output=True, text=True)
 
@@ -237,7 +441,7 @@ class GFN2xTB:
                     datadict = json.load(f) # takes the file object as input
                 
                 Wiberg_bond_orders = self.load_wbo(wbo_path)
-                rdmol_opt = self.load_xyz(xtbopt_path)
+                rdmol_opt = self.load_xyz(geometry_output_path)
             
                 return SimpleNamespace(
                         PE = datadict['total energy'] * hartree2kcalpermol,
@@ -276,15 +480,15 @@ class GFN2xTB:
         with tempfile.TemporaryDirectory() as temp_dir: # tmpdir is a string
             workdir = Path(temp_dir)
             if verbose:
-                main_logger.info(f'xtb.optimize workdir= {temp_dir}')
+                logger.info(f'xtb.optimize workdir= {temp_dir}')
             
-            geometry_path = workdir / 'geometry.xyz'
+            geometry_input_path = workdir / 'geometry.xyz'
             xtb_esp_dat = workdir / 'xtb_esp_dat'
 
-            with open(geometry_path, 'w') as geometry:
+            with open(geometry_input_path, 'w') as geometry:
                 geometry.write(self.to_xyz())
 
-            cmd = ['xtb', geometry_path.as_posix()]
+            cmd = ['xtb', geometry_input_path.as_posix()]
 
             options = ['--esp', '--gfn', '2']
 

{rdworks-0.43.3.dist-info → rdworks-0.45.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rdworks
-Version: 0.43.3
+Version: 0.45.2
 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-0.43.3.dist-info → rdworks-0.45.2.dist-info}/RECORD

@@ -1,5 +1,5 @@
-rdworks/__init__.py,sha256=0vesrJlo_AqSgeVT7zQFhvL7caqZ6YIsv7gUB1O9nAU,1368
-rdworks/conf.py,sha256=CvG_X2dYUt02HKei9JqA9K_ZttzJXqXEozD1cLAAkfs,32122
+rdworks/__init__.py,sha256=SK_EU8Z7TY12w-fszqAQN03x6MydoGabg98zBOetlLI,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
@@ -65,9 +65,9 @@ rdworks/predefined/misc/reactive-part-2.xml,sha256=0vNTMwWrrQmxBpbgbyRHx8sVs83cq
 rdworks/predefined/misc/reactive-part-3.xml,sha256=LgWHSEbRTVmgBoIO45xbTo1xQJs0Xu51j3JnIapRYo4,3094
 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-0.43.3.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
-rdworks-0.43.3.dist-info/METADATA,sha256=03DcKDuVgWC7eW7MZShOW9zKfQBBqGqrHYFxvsucNgE,1967
-rdworks-0.43.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-rdworks-0.43.3.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
-rdworks-0.43.3.dist-info/RECORD,,
+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,,