rdworks 0.25.7__tar.gz → 0.25.8__tar.gz

{rdworks-0.25.7 → rdworks-0.25.8}/PKG-INFO

@@ -1,7 +1,7 @@
 Metadata-Version: 2.4
 Name: rdworks
-Version: 0.25.7
-Summary: Cheminformatics and AI/ML Work Built on RDKit
+Version: 0.25.8
+Summary: Routines built on RDKit
 Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
 Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>
 License-Expression: MIT
@@ -10,7 +10,7 @@ Project-URL: Repository, https://github.com/sunghunbae/rdworks.git
 Project-URL: Issues, https://github.com/sunghunbae/rdworks/issues
 Project-URL: Changelog, https://github.com/sunghunbae/rdworks/blob/master/CHANGELOG.md
 Project-URL: Documentation, https://sunghunbae.github.io/rdworks/
-Keywords: neural-network-potential,cheminformatics,rdkit
+Keywords: cheminformatics,rdkit
 Classifier: Development Status :: 3 - Alpha
 Classifier: Intended Audience :: Developers
 Classifier: Programming Language :: Python :: 3

{rdworks-0.25.7 → rdworks-0.25.8}/pyproject.toml

@@ -23,11 +23,10 @@ dependencies = [
     ]
 authors = [{name = "Sung-Hun Bae", email="sunghun.bae@gmail.com"}, ]
 maintainers = [{name = "Sung-Hun Bae", email="sunghun.bae@gmail.com"}, ]
-description = "Cheminformatics and AI/ML Work Built on RDKit"
+description = "Routines built on RDKit"
 readme = "README.md"
 license = "MIT"
 keywords = [
-    "neural-network-potential", 
     "cheminformatics", 
     "rdkit",
     ]
@@ -52,7 +51,6 @@ version = {attr = "rdworks.__version__"}
 where = ["src"]
 
 [tool.setuptools.package-data]
-"rdworks.auto3d.models" = [ "*" ]
 "rdworks.predefined" = [ "*.xml" ]
 "rdworks.predefined.Baell2010_PAINS" = [ "*.xml" ]
 "rdworks.predefined.ChEMBL_Walters" = [ "*.xml" ]

{rdworks-0.25.7 → rdworks-0.25.8}/src/rdworks/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.25.7'
+__version__ = '0.25.8'
 
 from rdworks.xml import list_predefined_xml, get_predefined_xml, parse_xml
 from rdworks.units import ev2kcalpermol, hartree2ev, hartree2kcalpermol, periodictable

{rdworks-0.25.7 → rdworks-0.25.8}/src/rdworks/conf.py

@@ -1,7 +1,6 @@
 import io
 import copy
 import json
-import types
 import numpy as np
 
 import ase
@@ -15,8 +14,9 @@ from rdkit.Chem.Draw import rdMolDraw2D
 
 from typing import List, Optional, Union, Self
 
-from .units import ev2kcalpermol
-from .element import radii
+from rdworks.units import ev2kcalpermol
+from rdworks.units import radii
+
 
 class Conf:
     """Container for 3D conformers.

{rdworks-0.25.7 → rdworks-0.25.8}/src/rdworks/mol.py

@@ -1,12 +1,7 @@
-# rdworks/mol.py
-
-import os
 import io
 import copy
-import types
 import pathlib
 import itertools
-import math
 import json
 import logging
 import tempfile
@@ -34,6 +29,7 @@ from rdkit.Chem import (
     Draw, rdDepictor,
     rdDistGeom, rdMolAlign, rdMolTransforms, rdmolops
     )
+
 from rdkit.Chem.Draw import rdMolDraw2D
 
 from rdkit.ML.Cluster import Butina
@@ -49,6 +45,7 @@ from rdworks.autograph import NMRCLUST, DynamicTreeCut, RCKmeans, AutoGraph
 from rdworks.bitqt import BitQT
 from rdworks.conf import Conf
 
+
 main_logger = logging.getLogger()
 
 

{rdworks-0.25.7 → rdworks-0.25.8}/src/rdworks/mollibr.py

@@ -16,9 +16,7 @@ from rdkit.SimDivFilters.rdSimDivPickers import MaxMinPicker
 
 from rdworks.conf import Conf
 from rdworks.mol import Mol
-
 from rdworks.xml import list_predefined_xml
-from rdworks.utils import precheck_path, guess_mol_id
 
 
 class MolLibr:

{rdworks-0.25.7 → rdworks-0.25.8}/src/rdworks.egg-info/PKG-INFO

@@ -1,7 +1,7 @@
 Metadata-Version: 2.4
 Name: rdworks
-Version: 0.25.7
-Summary: Cheminformatics and AI/ML Work Built on RDKit
+Version: 0.25.8
+Summary: Routines built on RDKit
 Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
 Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>
 License-Expression: MIT
@@ -10,7 +10,7 @@ Project-URL: Repository, https://github.com/sunghunbae/rdworks.git
 Project-URL: Issues, https://github.com/sunghunbae/rdworks/issues
 Project-URL: Changelog, https://github.com/sunghunbae/rdworks/blob/master/CHANGELOG.md
 Project-URL: Documentation, https://sunghunbae.github.io/rdworks/
-Keywords: neural-network-potential,cheminformatics,rdkit
+Keywords: cheminformatics,rdkit
 Classifier: Development Status :: 3 - Alpha
 Classifier: Intended Audience :: Developers
 Classifier: Programming Language :: Python :: 3