cleanup for new release

Author: stuchalk

Pipfile

@@ -5,7 +5,6 @@ name = "pypi"
 
 [packages]
 cairosvg = "==2.7.0"
-bs4 = "*"
 urllib3 = "*"
 
 [dev-packages]

Pipfile.lock

@@ -2,7 +2,6 @@
 import re
 import cairosvg
 import os
-from bs4 import BeautifulSoup
 from urllib.request import urlopen
 
 ccpath = 'https://commonchemistry.cas.org/api/'
@@ -18,7 +17,7 @@ def detail(casrn, field="all"):
     :param field: field to return or all fields (default)
     :return mixed
     """
-    if not _validcas(casrn):
+    if not __validcas(casrn):
         return ''  # false
     url = ccpath + 'detail?cas_rn=' + casrn
     respnse = urlopen(url)
@@ -46,7 +45,7 @@ def query(term='', exact=False):
     :return: string
     """
     url = ''
-    if _validkey(term):
+    if __validkey(term):
         url = ccpath + 'search?q=InChIKey=' + term  # InChIKey search
     elif exact is False and term[-1:] != '*':
         url = ccpath + 'search?q=' + term + '*'
@@ -57,8 +56,7 @@ def query(term='', exact=False):
     out = []  # false
     if jsn['results']:
         for hit in jsn['results']:
-            textname = BeautifulSoup(hit["name"], "lxml").text
-            out.append({"textname": textname, "htmlname": hit["name"].lower(), "rn": hit["rn"]})
+            out.append({"name": hit["name"].lower(), "rn": hit["rn"]})
     return out
 
 
@@ -67,7 +65,7 @@ def key2cas(key):
     Find the CAS Registry Number of a chemical substance using an IUPAC InChIKey
     :param key - a valid InChIKey
     """
-    if _validkey(key):
+    if __validkey(key):
         hits = query('InChIKey=' + key, True)
         if hits:
             if len(hits) == 1:
@@ -92,16 +90,17 @@ def key2cas(key):
 def chemimg(chemid='', imgtype='svg'):
     """
     Get an image for a compound from either a CAS Registry Number, InChIKey, SMILES, or name
+    Uses carioSVG (https://www.courtbouillon.org/cairosvg)
     :param chemid: the CAS Registry Number, InChIKey, SMILES, or name
     :param imgtype: the type of image file to produce - svg, png, or ps
     :return:
     """
     # check identifier for type so checking can be done
     if chemid == '':
         return False
-    if _validkey(chemid):
+    if __validkey(chemid):
         casrn = key2cas(chemid)
-    elif not _validcas(chemid):
+    elif not __validcas(chemid):
         casrn = query(chemid, True)
     else:
         casrn = chemid
@@ -122,7 +121,7 @@ def chemimg(chemid='', imgtype='svg'):
     return True
 
 
-def _validkey(key):
+def __validkey(key):
     """
     Validate and IUPAC InChIKey
     :param key: a string to be validated as an IUPAC InChIKey
@@ -134,7 +133,7 @@ def _validkey(key):
     return True
 
 
-def _validcas(cas):
+def __validcas(cas):
     """
     Validate a CAS Registry Number
     See: https://en.wikipedia.org/wiki/CAS_Registry_Number#Format

comchem/__init__.py

@@ -1,24 +1,26 @@
 from comchem import *
 import json
 
-rundef = "cas2png"
 
-if rundef == "props":
+def props(casrn='57-83-0'):
     # gets the properties for the CASRN requested
-    cmpd = detail("9003-07-0", "properties")
+    cmpd = detail(casrn, "properties")
     print(json.dumps(cmpd, indent=4))
-    exit()
 
-if rundef == "trifl":
+def trifl():
     # gets a list of all compounds starting with "trifluoro*"
     hits = query("trifluoro*")
     print(hits)
 
-if rundef == "key2cas":
+def key2cas():
     # convert a substance CASRN into its InChIKey
+    # uses code to find the lowest molecular weight hit for the InChIkey
     casrn = key2cas('UHOVQNZJYSORNB-UHFFFAOYSA-N')
     print(casrn)
 
-if rundef == "cas2png":
+def cas2png(casrn='57-83-0'):
     # create a png of a molecule based on its CASRN (via SVG from ComChem)
-    chemimg("57-83-0", 'png')
+    chemimg(casrn, 'png')
+    print('image saved to ' + casrn + '.py')
+
+trifl()

example.py

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "PyComChem"
-version = "0.2"
+version = "0.3"
 description = "Python library for accessing the CommonChemistry.org API"
 authors = ["Stuart Chalk <schalk@unf.edu>"]
 license = "MIT"
@@ -18,7 +18,6 @@ packages = [
 ]
 [tool.poetry.dependencies]
 python = "^3.7"
-bs4 = "0.0.1"
 cairosvg = "^2.5.2"
 
 [tool.poetry.dev-dependencies]

pyproject.toml

@@ -1,6 +1,6 @@
 [metadata]
 name = pyComChem
-version = 0.2
+version = 0.3
 url = https://github.com/stuchalk/pyComChem
 author = 'Stuart Chalk'
 author_email = 'schalk@unf.edu'
@@ -17,4 +17,3 @@ python_requires = >=3.7
 
 [flake8]
  # add options
-