Merge pull request #36 from chemkg/issue-35-add-solubility-pka

Add water solubility and pKa ionization constant properties to ChemROF schema

Author: realmarcin

examples/output/NaturalProduct-caffeine.json

@@ -4,6 +4,10 @@
   "type": "chemrof:NaturalProduct",
   "smiles_string": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C",
   "empirical_formula": "C8H10N4O2",
+  "water_solubility": 20.0,
+  "pka_ionization_constant": [
+    10.4
+  ],
   "has_atoms": [
     "C",
     "C",

examples/output/NaturalProduct-caffeine.yaml

@@ -3,6 +3,9 @@ name: caffeine
 type: chemrof:NaturalProduct
 smiles_string: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
 empirical_formula: C8H10N4O2
+water_solubility: 20.0
+pka_ionization_constant:
+- 10.4
 has_atoms:
 - C
 - C