Prepared for pypi packaging

bin/rbt-evaluate.py

@@ -181,7 +181,7 @@ def main(
     top_n_range: bool,
     isomeric_smiles: bool,
 ):
-    """The main function to evaluate greencatrxn data."""
+    """The main function to evaluate biocatalysis model data."""
 
     #
     # Load the data supplied by options

rxn_biocatalysis_tools/__init__.py

@@ -7,5 +7,5 @@
 )
 from .utils import disable_rdkit_logging
 
-__name__ = "green-cat-rxn"
-__version__ = "0.0.1"
+__name__ = "rxn-biocatalysis-tools"
+__version__ = "1.0.1"

setup.cfg

@@ -4,14 +4,16 @@ version = attr: rxn_biocatalysis_tools.__version__
 description = Tools for pre-processing and evaluating data associated with biocatalysis models.
 author = Daniel Probst, Matteo Manica, Yves Gaetan Nana @ IBM
 author_email = [email protected], [email protected], [email protected]
+url = https://github.com/rxn4chemistry/biocatalysis-model
+long_description_content_type = text/markdown
 long_description = file: README.md
 license_files = LICENSE
 classifiers =
     Intended Audience :: Developers
     Intended Audience :: Science/Research
     Programming Language :: Python :: 3.6
     Programming Language :: Python :: 3.7
-    Programming Language :: Python :: 3.8,
+    Programming Language :: Python :: 3.8
     Topic :: Software Development :: Libraries :: Python Modules
 
 [options]