improved regex string in _validate function; updated examples to run …

…using variable; converted interpreter to use pipenv

Pipfile

@@ -0,0 +1,14 @@
+[[source]]
+url = "https://pypi.org/simple"
+verify_ssl = true
+name = "pypi"
+
+[packages]
+cairosvg = "*"
+bs4 = "*"
+urllib3 = "*"
+
+[dev-packages]
+
+[requires]
+python_version = "3.10"

comchem/__init__.py

@@ -128,7 +128,7 @@ def _validkey(key):
     :param key: a string to be validated as an IUPAC InChIKey
     :return: bool
     """
-    test = re.search(r'^[A-Z]{14}-[A-Z]{8}[SN][A]-[A-Z]$', key)
+    test = re.search(r'^[A-Z]{14}-[A-Z]{8}[SN]A-[A-Z]$', key)
     if test is None:
         return False
     return True

example.py

@@ -1,14 +1,24 @@
 from comchem import *
 import json
 
-cmpd = detail("9003-07-0", "properties")
-print(json.dumps(cmpd, indent=4))
-exit()
+rundef = "cas2png"
 
-hits = query("trifluoro*")
-print(hits)
+if rundef == "props":
+    # gets the properties for the CASRN requested
+    cmpd = detail("9003-07-0", "properties")
+    print(json.dumps(cmpd, indent=4))
+    exit()
 
-casrn = key2cas('UHOVQNZJYSORNB-UHFFFAOYSA-N')
-print(casrn)
+if rundef == "trifl":
+    # gets a list of all compounds starting with "trifluoro*"
+    hits = query("trifluoro*")
+    print(hits)
 
-chemimg("71-43-2", 'png')
+if rundef == "key2cas":
+    # convert a substance CASRN into its InChIKey
+    casrn = key2cas('UHOVQNZJYSORNB-UHFFFAOYSA-N')
+    print(casrn)
+
+if rundef == "cas2png":
+    # create a png of a molecule based on its CASRN (via SVG from ComChem)
+    chemimg("57-83-0", 'png')