Add MolToInchiKey function() (#1784)

External/INCHI-API/Wrap/pyInchi.cpp

@@ -100,5 +100,21 @@ BOOST_PYTHON_MODULE(rdinchi) {
                      (boost::python::arg("inchi")),
                      docString.c_str()
                     );
-}
+  docString = "return the InChI key for a ROMol molecule.\n\
+\n\
+  Arguments:\n\
+    - mol: the molecule to use.\n\
+    - options: the InChI generation options.\n\
+      Options should be prefixed with either a - or a /\n\
+      Available options are explained in the InChI technical FAQ:\n\
+      http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#15.14\n\
+      and the User Guide:\n\
+      http://www.inchi-trust.org/fileadmin/user_upload/software/inchi-v1.04/InChI_UserGuide.pdf\n\
+  Returns: the InChI key\n";
+  boost::python::def("MolToInchiKey", RDKit::MolToInchiKey,
+                     (boost::python::arg("mol"),
+                      boost::python::arg("options")=""),
+                     docString.c_str()
+                     );
 
+}

External/INCHI-API/inchi.h

@@ -70,5 +70,21 @@ namespace RDKit {
    * \param inchi The input InChI string, which can be standard or not.
    */
   std::string InchiToInchiKey(const std::string &inchi);
+
+  /*! Get the InChI key for a given molecule directly
+   * \param mol The input molecule
+   * \param options An null-terminated character string of space-deliminated
+   * InChI options that is passed to InChI API as is (except that / is naively
+   * converted to - to non-Windows platforms and - is converted to / on Windows)
+   * Available options are explained in the InChI technical FAQ:
+   * http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#15.14
+   * and the User Guide:
+   * http://www.inchi-trust.org/fileadmin/user_upload/software/inchi-v1.04/InChI_UserGuide.pdf
+   */
+  inline std::string MolToInchiKey(const ROMol& mol, const char *options=NULL){
+    ExtraInchiReturnValues rv;
+    return InchiToInchiKey(MolToInchi(mol,rv,options));
+  };
+
 }
 #endif

External/INCHI-API/python/inchi.py

@@ -161,6 +161,17 @@ def InchiToInchiKey(inchi):
   else:
     return None
 
+def MolToInchiKey(mol, options=""):
+  """Returns the standard InChI key for a molecule
+
+    Returns:
+    the standard InChI key returned by InChI API for the input molecule
+    """
+  return rdinchi.MolToInchiKey(mol,options)
+
+
+
+
 
 __all__ = ['MolToInchiAndAuxInfo', 'MolToInchi', 'MolFromInchi', 'InchiReadWriteError',
-           'InchiToInchiKey', 'INCHI_AVAILABLE']
+           'InchiToInchiKey', 'MolToInchiKey', 'INCHI_AVAILABLE']

External/INCHI-API/test.cpp

@@ -40,6 +40,8 @@ void runblock(const std::vector<ROMol *> &mols, unsigned int count,
       TEST_ASSERT(inchi == inchis[i]);
       std::string key = InchiToInchiKey(inchi);
       TEST_ASSERT(key == keys[i]);
+      std::string key2 = MolToInchiKey(*mol);
+      TEST_ASSERT(key2 == keys[i]);
       ROMol *mol2 = InchiToMol(inchi, tmp);
       TEST_ASSERT(mol2);
       ExtraInchiReturnValues tmp2;

rdkit/Chem/UnitTestInchi.py

@@ -46,7 +46,7 @@ from rdkit.Chem import MolFromMolBlock, MolToMolBlock
 from rdkit.Chem import INCHI_AVAILABLE
 if INCHI_AVAILABLE:
   from rdkit.Chem import InchiReadWriteError
-  from rdkit.Chem import MolToInchi, MolFromInchi, InchiToInchiKey
+  from rdkit.Chem import MolToInchi, MolFromInchi, InchiToInchiKey, MolToInchiKey
 
 COLOR_RED = '\033[31m'
 COLOR_GREEN = '\033[32m'
@@ -262,6 +262,13 @@ class TestCase(unittest.TestCase):
     inchi = 'InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3'
     self.assertEqual(InchiToInchiKey(inchi), 'ODLMAHJVESYWTB-UHFFFAOYSA-N')
 
+  def test4MolToInchiKey(self):
+    m = MolFromSmiles("CC=C(N)C")
+    inchi = MolToInchi(m)
+    k1 = InchiToInchiKey(inchi)
+    k2 = MolToInchiKey(m)
+    self.assertEqual(k1,k2)
+
 
 if __name__ == '__main__':  # pragma: nocover
   # only run the test if InChI is available