From fcd72bb953d56dbc157a5493b54d970cb9e5f2ec Mon Sep 17 00:00:00 2001
From: Gareth Jones <java.jones@gmail.com>
Date: Thu, 7 Jan 2021 07:53:50 +0000
Subject: [PATCH] Add Molbundle search to SWIG (#3698)

---
 Code/JavaWrappers/ROMol.i | 22 ++++++++++++++++++++++
 1 file changed, 22 insertions(+)

diff --git a/Code/JavaWrappers/ROMol.i b/Code/JavaWrappers/ROMol.i
index 5ccf4df49..98951289e 100644
--- a/Code/JavaWrappers/ROMol.i
+++ b/Code/JavaWrappers/ROMol.i
@@ -61,6 +61,7 @@
 #include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
 #include <GraphMol/PartialCharges/GasteigerCharges.h>
 #include <GraphMol/new_canon.h>
+#include <GraphMol/MolBundle.h>
 #include <sstream>
 %}
 
@@ -219,6 +220,27 @@ void setPreferCoordGen(bool);
     return mvs;
   };
 
+  bool hasSubstructMatch(RDKit::MolBundle & query,
+                         RDKit::SubstructMatchParameters ps) {
+    ps.maxMatches = 1;
+    std::vector<RDKit::MatchVectType> mv = SubstructMatch(*($self), query, ps);
+    return mv.size() > 0;
+  };
+
+  std::vector<std::pair<int, int>> getSubstructMatch(
+      RDKit::MolBundle & query, RDKit::SubstructMatchParameters ps) {
+    std::vector<RDKit::MatchVectType> mvs = SubstructMatch(*($self), query, ps);
+    RDKit::MatchVectType mv;
+    if (mvs.size()) mv = mvs[0];
+    return mv;
+  };
+
+  std::vector<std::vector<std::pair<int, int>>> getSubstructMatches(
+      RDKit::MolBundle & query, RDKit::SubstructMatchParameters ps) {
+    std::vector<RDKit::MatchVectType> mvs = SubstructMatch(*($self), query, ps);
+    return mvs;
+  };
+
   /* From MolOps, Substruct/SubstructMatch */
   std::vector<std::pair<int, int> > getSubstructMatch(RDKit::ROMol &query,bool useChirality=false){
     RDKit::MatchVectType mv;