#1303 Return original format for convert and layout functions (#1315)

Author: AliaksandrDziarkach

api/c/indigo/indigo.h

@@ -171,6 +171,8 @@ CEXPORT int indigoRemove(int item);
 
 /* Molecules, query molecules, SMARTS */
 
+CEXPORT const char* indigoGetOriginalFormat(int item);
+
 CEXPORT int indigoCreateMolecule(void);
 CEXPORT int indigoCreateQueryMolecule(void);
 

api/c/indigo/src/indigo_molecule.cpp

@@ -3784,6 +3784,34 @@ CEXPORT int indigoCountComponentBonds(int molecule, int index)
     INDIGO_END(-1);
 }
 
+CEXPORT const char* indigoGetOriginalFormat(int item)
+{
+    INDIGO_BEGIN
+    {
+        IndigoObject& obj = self.getObject(item);
+        if (IndigoBaseMolecule::is(obj))
+        {
+            BaseMolecule& mol = obj.getBaseMolecule();
+            switch (mol.original_format)
+            {
+            case BaseMolecule::SMARTS:
+                return "chemical/x-daylight-smarts";
+            case BaseMolecule::SMILES:
+                return "chemical/x-daylight-smiles";
+            case BaseMolecule::MOL:
+                return "chemical/x-mdl-molfile";
+            case BaseMolecule::RXN:
+                return "chemical/x-mdl-rxnfile";
+            default:
+                return "unknown";
+            }
+        }
+        else
+            throw IndigoError("indigoSaveJson(): expected molecule, got %s", obj.debugInfo());
+    }
+    INDIGO_END(0);
+}
+
 CEXPORT int indigoCreateMolecule()
 {
     INDIGO_BEGIN

api/dotnet/src/IndigoLib.cs

@@ -95,6 +95,9 @@ public unsafe class IndigoLib
         [DllImport("indigo"), SuppressUnmanagedCodeSecurity]
         public static extern int indigoClose(int item);
 
+        [DllImport("indigo"), SuppressUnmanagedCodeSecurity]
+        public static extern byte* indigoGetOriginalFormat(int id);
+
         [DllImport("indigo"), SuppressUnmanagedCodeSecurity]
         public static extern int indigoCreateMolecule();
 

api/dotnet/src/IndigoObject.cs

@@ -92,6 +92,12 @@ public string cml()
             return dispatcher.checkResult(IndigoLib.indigoCml(self));
         }
 
+        public string getOriginalFormat()
+        {
+            dispatcher.setSessionID();
+            return dispatcher.checkResult(IndigoLib.indigoGetOriginalFormat(self));
+        }
+
         public string json()
         {
             dispatcher.setSessionID();

api/java/indigo/src/main/java/com/epam/indigo/IndigoLib.java

@@ -87,6 +87,8 @@ public interface IndigoLib extends Library {
 
     int indigoRemove(int item);
 
+    Pointer indigoGetOriginalFormat(int item);
+
     int indigoCreateMolecule();
 
     int indigoCreateQueryMolecule();

api/java/indigo/src/main/java/com/epam/indigo/IndigoObject.java

@@ -77,6 +77,11 @@ public String molfile() {
         return Indigo.checkResultString(this, lib.indigoMolfile(self));
     }
 
+    public String getOriginalFormat() {
+        dispatcher.setSessionID();
+        return Indigo.checkResultString(this, lib.indigoGetOriginalFormat(self));
+    }
+
     public void saveMolfile(String filename) {
         dispatcher.setSessionID();
         Indigo.checkResult(this, lib.indigoSaveMolfileToFile(self, filename));

api/python/indigo/indigo/indigo_lib.py

@@ -246,6 +246,8 @@ def __init__(self) -> None:
         IndigoLib.lib.indigoIndex.argtypes = [c_int]
         IndigoLib.lib.indigoRemove.restype = c_int
         IndigoLib.lib.indigoRemove.argtypes = [c_int]
+        IndigoLib.lib.indigoGetOriginalFormat.restype = c_char_p
+        IndigoLib.lib.indigoGetOriginalFormat.argtypes = [c_int]
         IndigoLib.lib.indigoSaveMolfileToFile.restype = c_int
         IndigoLib.lib.indigoSaveMolfileToFile.argtypes = [c_int, c_char_p]
         IndigoLib.lib.indigoMolfile.restype = c_char_p

api/python/indigo/indigo/indigo_object.py

@@ -236,6 +236,17 @@ def remove(self):
 
         return IndigoLib.checkResult(self._lib().indigoRemove(self.id))
 
+    def getOriginalFormat(self):
+        """Molecule method return format molecule loaded from
+
+        Returns:
+            str: original format string
+        """
+
+        return IndigoLib.checkResultString(
+            self._lib().indigoGetOriginalFormat(self.id)
+        )
+
     def saveMolfile(self, filename):
         """Molecule method saves the structure into a Molfile
 

api/tests/integration/ref/basic/get_original_format.py.out

@@ -0,0 +1,4 @@
+******  Test get original format: smiles  ***
+Molecule "N[CH](C)C(=O)O" : got "chemical/x-daylight-smiles" - OK
+******  Test get original format: smarts  ***
+Molecule "([#6]1-[#6]-[#6]-1.[#6])" : got "chemical/x-daylight-smarts" - OK

api/tests/integration/tests/basic/get_original_format.py

@@ -0,0 +1,33 @@
+import os
+import sys
+
+sys.path.append(
+    os.path.normpath(
+        os.path.join(os.path.abspath(__file__), "..", "..", "..", "common")
+    )
+)
+from env_indigo import *  # noqa
+
+indigo = Indigo()
+
+
+def test_mol(molecule, mol, expected):
+    original_format = mol.getOriginalFormat()
+    if original_format == expected:
+        print('Molecule "%s" : got "%s" - OK' % (molecule, expected))
+    else:
+        print(
+            'Molecule "%s" failed: expected original format "%s", got "%s"'
+            % (molecule, expected, original_format)
+        )
+
+
+print("******  Test get original format: smiles  ***")
+molecule = "N[CH](C)C(=O)O"
+mol = indigo.loadMolecule(molecule)
+test_mol(molecule, mol, "chemical/x-daylight-smiles")
+
+print("******  Test get original format: smarts  ***")
+molecule = "([#6]1-[#6]-[#6]-1.[#6])"
+mol = indigo.loadSmarts(molecule)
+test_mol(molecule, mol, "chemical/x-daylight-smarts")