1.4.4

README.md

@@ -1,6 +1,6 @@
 # mol2chemfigPy3
 
-Current version 1.4.3333 (transferred from mol2chemfig v1.4).
+Current version 1.4.4 (transferred from mol2chemfig v1.4).
 
 This is NOT an official version of mol2chemfig for python 3.
 

mol2chemfigPy3/__init__.py

@@ -4,9 +4,59 @@
 a python 3 version of mol2chemfig.
 mol2chemfig generates chemfig code from molfiles.
 """
+import os
+import re
+from typing import Optional
+from .main import main
 from .processor import process
 from .common import program_version
-from .addin import mol2chemfig
 __version__ = program_version
 __Author__ = 'Nianze A. TAO'
-__all__ = ['process', 'mol2chemfig', '__version__']
+__all__ = ['main', 'mol2chemfig', 'mol2chemfig', '__version__']
+
+
+def mol2chemfig(content: str,
+                *args: str,
+                rotate: float = 0.0,
+                aromatic: bool = True,
+                marker: Optional[str] = None,
+                name: Optional[str] = None,
+                relative_angle: bool = False,
+                show_carbon: bool = False,
+                show_methyl: bool = False,
+                inline: bool = False) -> Optional[str]:
+    """
+    wrapper of mol2chemfigPy3.process(.)
+
+    :param content: chemical file name, InChem, SMILES, or Pubchem index
+    :param rotate: rotation angle
+    :param aromatic: whether drawing circle(s) in aromatic ring(s)
+    :param marker: mark atoms, e.g., with value 'a', atom 2 will be labeled @{a2}
+    :param name: name of the molecule
+    :param relative_angle: whether using relative bond angles
+    :param show_carbon: whether show carbon symbol
+    :param show_methyl: whether show methyl symbol
+    :param inline: inline mode: if true return the result else print the result
+    :return: None or result
+    """
+    assert isinstance(aromatic, bool), "This value should be in type Bool"
+    assert isinstance(relative_angle, bool), "This value should be in type Bool"
+    assert isinstance(show_carbon, bool), "This value should be in type Bool"
+    assert isinstance(show_methyl, bool), "This value should be in type Bool"
+    others = ' '.join(args)
+    arg = f'-wz{"o" if aromatic else ""}{"v" if relative_angle else ""}' \
+          f'{"c" if show_carbon else ""}{"m" if show_methyl else ""}' \
+          f' -a {rotate} {"" if marker is None else "-g "+marker}' \
+          f' {"" if name is None else "-l "+name} {others}'
+    if os.path.isfile(content):
+        arg += f' -i file \"{content}\"'
+    else:
+        if re.match(r'[0-9]+', content).group(0) == content:
+            arg += f' -i pubchem {content}'
+        else:
+            arg += f' -i direct {content}'
+    arg = re.sub(r'\s+', ' ', arg)
+    success, result = process(raw_args=arg)
+    if inline:
+        return result.render_user() if success else result
+    print(f'{result.render_user() if success else "Failed..."}')

mol2chemfigPy3/__main__.py

@@ -0,0 +1,10 @@
+# -*- coding: utf-8 -*-
+# Author: Nianze A. TAO (Omozawa SUENO)
+"""
+call mol2chemfigPy3.main
+"""
+import mol2chemfigPy3
+
+
+if __name__ == "__main__":
+    mol2chemfigPy3.main()

mol2chemfigPy3/common.py

@@ -4,7 +4,7 @@
 """
 from .options import getParser
 
-program_version = '1.4.3333'
+program_version = '1.4.4'
 
 # pubchem url for retrieving sdf for numerical IDs
 pubchem_url = r"http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=%s&disopt=DisplaySDF"

mol2chemfigPy3/main.py

@@ -0,0 +1,24 @@
+# -*- coding: utf-8 -*-
+# Author: Nianze A. TAO (Omozawa SUENO)
+"""
+package main
+"""
+import sys
+from .processor import process
+
+
+def main() -> None:
+    """
+    console function
+
+    :return: None
+    """
+    success, result = process(raw_args=sys.argv[1:], program_name=sys.argv[0])
+    if success:
+        print(result.render_user())
+    else:
+        print(result)
+
+
+if __name__ == "__main__":
+    main()

setup.py

@@ -31,10 +31,10 @@
     package_dir={'mol2chemfigPy3': 'mol2chemfigPy3'},
     author='Nianze A. Tao',
     author_email='TaoN@cardiff.ac.uk',
-    scripts=['mol2chemfig', 'mol2chemfig.py'],
     packages=find_packages(),
     python_requires='>=3.7',
     install_requires=['epam.indigo'],
+    project_urls={"Source": "https://github.com/Augus1999/mol2chemfigPy3"},
     classifiers=[
         "Development Status :: 5 - Production/Stable",
         "Environment :: Console",
@@ -49,6 +49,9 @@
         "Programming Language :: Python :: 3.11",
         "Topic :: Scientific/Engineering :: Chemistry",
     ],
+    entry_points={
+        'console_scripts': ['mol2chemfig=mol2chemfigPy3.main:main']
+    },
 )
 
 if os.path.exists('build'):