Feat/pyproject.toml

pyproject.toml

@@ -0,0 +1,27 @@
+[build-system]
+requires = ["setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "tabs"
+version = "1.0.0"
+description = "Torsion Angular Bin Strings"
+authors = [{ name = "Jessica Braun", email = "[email protected]" }]
+readme = "README.md"
+requires-python = ">=3.9"
+dependencies = []
+
+[project.urls]
+Homepage = "https://github.com/rinikerlab/TorsionAngularBinStrings"
+Issues = "https://github.com/rinikerlab/TorsionAngularBinStrings/issues"
+
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["tabs*"]
+
+[tool.setuptools.package-data]
+tabs = ["torsionPreferences/*.txt"]
+
+[tool.setuptools]
+include-package-data = true

tabs/__init__.py

@@ -3,4 +3,22 @@
 from .tabs import GetnTABS, GetTABS, GetTABSMultipleConfs, SortEnsembleByTABS, AnalyzeTABSforIntraRmsd, AnalyzeTABSforInterRmsd
 from .multiplicity import GetMultiplicityAllBonds, AnalyzeMultiplicityContributions, ETKDGv3vsRotBondCheck, CalculateMultiplicityAndBounds
 from .symmetry import GetTABSPermutations, GetSymmetryOrder
-from .plots import PlotOrgDistribution, PlotDihedralDistributions, PlotOrgDistributionFitOnly
+from .plots import PlotOrgDistribution, PlotDihedralDistributions, PlotOrgDistributionFitOnly
+
+__all__ = [
+    "GetnTABS",
+    "GetTABS",
+    "GetTABSMultipleConfs",
+    "SortEnsembleByTABS",
+    "AnalyzeTABSforIntraRmsd",
+    "AnalyzeTABSforInterRmsd",
+    "GetMultiplicityAllBonds",
+    "AnalyzeMultiplicityContributions",
+    "ETKDGv3vsRotBondCheck",
+    "CalculateMultiplicityAndBounds",
+    "GetTABSPermutations",
+    "GetSymmetryOrder",
+    "PlotOrgDistribution",
+    "PlotDihedralDistributions",
+    "PlotOrgDistributionFitOnly",
+]

tabs/multiplicity.py

@@ -1,11 +1,8 @@
-import rdkit
 from rdkit import Chem
 from rdkit.Chem import rdDistGeom
-from rdkit import rdBase
 import numpy as np
 import math
 import json
-from importlib.resources import files
 import warnings
 import pathlib
 from collections import defaultdict

tabs/tabs.py

@@ -4,8 +4,6 @@
 import numpy as np
 from rdkit import Chem
 from rdkit.Chem import rdMolTransforms, rdMolAlign
-import json
-import pathlib
 from collections import defaultdict
 import warnings
 

tabs/test_tabs.py

@@ -1,7 +1,6 @@
 import unittest
 from rdkit import Chem
 from rdkit.Chem import AllChem
-import numpy as np
 try:
     from . import tabs
 except ImportError: