Ready for pypi

MANIFEST.in

@@ -1,5 +1,6 @@
 include LICENSE
 include MANIFEST.in
+include pypi.md
 
 graft pyemap
 global-exclude *.py[cod] __pycache__ *.so

pyemap/__init__.py

@@ -26,6 +26,8 @@
 # OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
 # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
+'''PyeMap: A python package for automatic identification of electron and hole transfer pathways in proteins.'''
+
 from .parser import fetch_and_parse,parse
 from .process_data import process
 from .pathway_analysis import find_paths

pyemap/graph_mining/__init__.py

@@ -26,6 +26,8 @@
 # OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
 # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
+'''Classes and functions for performing graph mining on a group of PDBs.'''
+
 from .protein_group import PDBGroup
 from .frequent_subgraph import SubgraphPattern
 from .utils import write_graph_smiles

pypi.md

@@ -0,0 +1,3 @@
+PyeMap (pronounced Pie-Map) is a python package for automatic identification and visualization of electron and hole transfer pathways in proteins. For single PDB structures, PyeMap identifies and visualizes possible efficient pathways from a specified source residue to the surface or to a specified target residue. For a group of proteins, PyeMap identifies common pathways/motifs which are shared among the PDB structures by mining for common patterns in the set of protein graphs. These shared pathways are then clustered into groups based on their similarity. 
+
+PyeMap serves as the back end for [eMap](https://emap.bu.edu/), an online platform for identification and visualization of electron and hole transfer pathways in proteins.

pyproject.toml

@@ -0,0 +1,3 @@
+[build-system]
+requires=['setuptools','wheel']
+build-backend = "setuptools.build_meta"

setup.cfg

@@ -1,30 +1,30 @@
-# Helper file to handle all configs
+[metadata]
+name = pyemap
+version = 2.0.0
+author = James Gayvert
+author_email = jrg444@gmail.com
+description = PyeMap: A python package for automatic identification of electron and hole transfer pathways in proteins.
+long_description = file: pypi.md
+long_description_content_type = text/markdown
+license = BSD 3-Clause
+url = https://github.com/gayverjr/pyemap/
+project_urls =
+    Bug Tracker = https://github.com/gayverjr/pyemap/issues
+classifiers =
+    Programming Language :: Python :: 3
+    Operating System :: OS Independent
 
-[coverage:run]
-# .coveragerc to control coverage.py and pytest-cov
-omit =
-    # Omit the tests
-    */tests/*
-    # Omit generated versioneer
-    pyemap/_version.py
-
-[yapf]
-# YAPF, in .style.yapf files this shows up as "[style]" header
-COLUMN_LIMIT = 119
-INDENT_WIDTH = 4
-USE_TABS = False
-
-[flake8]
-# Flake8, PyFlakes, etc
-max-line-length = 119
-
-[versioneer]
-# Automatic version numbering scheme
-VCS = git
-style = pep440
-versionfile_source = pyemap/_version.py
-versionfile_build = pyemap/_version.py
-tag_prefix = ''
-
-[aliases]
-test = pytest
+[options]
+packages = find:
+python_requires = >=3.6
+install_requires= numpy 
+                  networkx 
+                  biopython 
+                  scipy 
+                  pillow 
+                  pygraphviz 
+                  gspan_mining 
+                  requests 
+                  cairosvg 
+                  pysmiles
+include_package_data = True