changes to address ccdutils is now installable from PYPI

README.md

@@ -27,7 +27,7 @@
 * Once you have installed RDKit, as described above then install pdbeccdutils using pip:
 
   ```console
-  pip install git+https://github.com/PDBeurope/ccdutils.git
+  pip install pdbeccdutils
   ```
 
 ## Features

doc/guide/intro.md

@@ -4,21 +4,27 @@
 
 # Introduction
 
-The `pdbeccdutils` is presently under development and new functionality is added regularly as well as its functionality is being revised and updated. When properly installed all the code should have documentation. All the *public* methods do have [static typing](http://mypy-lang.org/) introduced in Python 3.5. All the interfaces should be well documented.
+The `pdbeccdutils` is under development and new functionality is added regularly as well as its functionality is being revised and updated. When properly installed all the code should have documentation. All the *public* methods do have [static typing](http://mypy-lang.org/) introduced in Python 3.5. All the interfaces should be well documented.
 
 ## Installation
 
-The `pdbeccdutils` can be presently obtained from the [EBI Gitlab](https://gitlab.ebi.ac.uk/pdbe/ccdutils.git) using the following command:
+The `pdbeccdutils` can be presently obtained from [PYPI](https://pypi.org/project/pdbeccdutils/) using the following command:
 
 ```console
-pip install git+https://gitlab.ebi.ac.uk/pdbe/ccdutils.git
+pip install pdbeccdutils
+```
+
+Alternativelly, you can install the reposotory from [Github](https://github.com/PDBeurope/ccdutils) using the following command:
+
+```console
+pip install git+https://github.com/PDBeurope/ccdutils.git@master#egg=pdbeccdutils
 ```
 
 If you want to contribute to the project please fork it first and then do a pull request.
 
 # Getting started
 
-The centerpoint of the `pdbecccdutils` package is a `Component` object, which is a wrapper around the default `rdkit.Chem.rdchem.Mol` object (object property `,mol`) providing most of the functionality and access to its properties. All the conformers are stored in the `rdkit.Chem.rdchem.Mol` with the exception of 2D depiction, as this one does not contain hydrogen atoms. `pdbeccdutils.core.modes.ConformerType` object allows accessing all of them.
+The centerpoint of the `pdbecccdutils` package is a `Component` object, which is a wrapper around the default `rdkit.Chem.rdchem.Mol` object (object property `mol`) providing most of the functionality and access to its properties. All the conformers are stored in the `rdkit.Chem.rdchem.Mol` with the exception of 2D depiction, as this one does not contain explicit hydrogens. `pdbeccdutils.core.modes.ConformerType` object allows accessing all of them.
 
 Below you can find a few typical use cases.
 
@@ -35,7 +41,8 @@ rdkit_mol = component.mol
 
 The `rdkit.Chem.rdchem.Mol` object is sanitized already.
 
-### Chemical component dictionary 
+### Chemical component dictionary
+
 Chemical component dictionary can be read in a single command and `rdkit.Chem.rdchem.Mol` representations obtained immediately. Resulting data structure of `ccd_reader.read_pdb_components_file` function is `Dict<str,pdbeccdutils.core.Component>` keyed on component ID as provided by the `data_XXX` element in the respective mmCIF file.
 
 ```python

pdbeccdutils/__init__.py

-__version__ = '0.5.4'
+__version__ = '0.5.5'

setup.py

-from setuptools import setup, find_namespace_packages
-import pdbeccdutils
+import os
+
+from setuptools import find_namespace_packages, setup
+
+
+def read(fname):
+    return open(os.path.join(os.path.dirname(__file__), fname)).read()
+
+def get_version(rel_path):
+    for line in read(rel_path).splitlines():
+        if line.startswith('__version__'):
+            delim = '"' if '"' in line else "'"
+            return line.split(delim)[1]
+    else:
+        raise RuntimeError("Unable to find version string.")
+
 
 setup(
     name="pdbeccdutils",
-    version=pdbeccdutils.__version__,
+    version=get_version('pdbeccdutils/__init__.py'),
     description="Toolkit to deal with wwPDB chemical components definitions for small molecules.",
+    long_description=read("README.md"),
+    long_description_content_type='text/markdown',
     project_urls={
         "Source code": "https://github.com/PDBeurope/ccdutils",
         "Documentation": "https://pdbeurope.github.io/ccdutils/",
@@ -13,14 +29,16 @@ setup(
     author_email="pdbehelp@ebi.ac.uk",
     license="Apache License 2.0.",
     keywords="PDB CCD wwPDB small molecule",
+    url="http://pypi.python.org/pypi/pdbeccdutils/",
     packages=find_namespace_packages(),
     zip_safe=False,
     include_package_data=True,
+    python_requires='>=3.6',
     install_requires=[
         "Pillow",
         "scipy",
         "numpy",
-        "pdbecif @ git+https://github.com/PDBeurope/pdbecif.git@master#egg=pdbecif",
+        "pdbecif>=1.5",
     ],
     tests_require=["pytest"],
     entry_points={
@@ -29,4 +47,21 @@ setup(
             "setup_pubchem_library=pdbeccdutils.scripts.setup_pubchem_library_cli:main",
         ]
     },
+    classifiers=[
+        "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+        "Programming Language :: Python",
+        "Programming Language :: Python :: 3",
+        "Programming Language :: Python :: 3.6",
+        "Programming Language :: Python :: 3.7",
+        "Programming Language :: Python :: Implementation :: CPython",
+        "Programming Language :: Python :: Implementation :: PyPy",
+        "Operating System :: Unix",
+        "Operating System :: MacOS",
+        "Operating System :: POSIX",
+        "Intended Audience :: Science/Research",
+        "Intended Audience :: Developers",
+        "Topic :: Scientific/Engineering :: Bio-Informatics",
+        "Development Status :: 5 - Production/Stable",
+        
+    ],    
 )