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Allow Java to see RGroup labels in the std::map wrapper. (#2681)

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This commit is contained in:
Brian Kelley
2019-10-03 10:52:01 -04:00
committed by Greg Landrum
parent bb3bdb01ea
commit 47264fe727
6 changed files with 72 additions and 1 deletions
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24
Code/JavaWrappers/RGroupDecomposition.i
View File

@@ -11,13 +11,37 @@
*/
%{
#include <GraphMol/RGroupDecomposition/RGroupDecomp.h>
typedef std::vector<std::string> STR_VECT;
%}
%template(SparseIntVect64) RDKit::SparseIntVect<boost::int64_t>;
%template(StringMolMap) std::map<std::string, boost::shared_ptr<RDKit::ROMol>>;
%template(ROMol_Vect) std::vector<boost::shared_ptr<RDKit::ROMol>>;
%template(StringMolMap_Vect) std::vector<std::map<std::string, boost::shared_ptr<RDKit::ROMol>>>;
%template(StringROMol_VectMap) std::map<std::string,std::vector<boost::shared_ptr<RDKit::ROMol>>>;
%extend std::map<std::string, boost::shared_ptr<RDKit::ROMol>> {
std::vector<std::string> keys() {
std::vector<std::string> _keys;
for(auto it : *self) {
std::cerr << "* '" << it.first << "'" << std::endl;
_keys.push_back(it.first);
}
return _keys;
}
}
%extend std::map<std::string,std::vector<boost::shared_ptr<RDKit::ROMol>>> {
std::vector<std::string> keys() {
std::vector<std::string> _keys;
for(auto it : *self) {
_keys.push_back(it.first);
}
return _keys;
}
}
%include <GraphMol/RGroupDecomposition/RGroupDecomp.h>

9
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/RGroupDecompositionTests.java
View File

@@ -30,7 +30,16 @@ public class RGroupDecompositionTests extends GraphMolTest {
m = RWMol.MolFromSmiles("c1c(Cl)cccc1");
assertEquals(1,decomp.add(m));
assertTrue(decomp.process());
Str_Vect keys = decomp.getRGroupsAsColumns().keys();
assertTrue(keys.size() == 2);
assertTrue(keys.get(0).equals("Core"));
assertTrue(keys.get(1).equals("R1"));
Str_Vect keys2 = decomp.getRGroupLabels();
assertTrue(keys2.size() == 2);
assertTrue(keys2.get(0).equals("Core"));
assertTrue(keys2.get(1).equals("R1"));
}
public static void main(String args[]) {