pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity

Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014

Browse Source
This commit is contained in:
Greg Landrum
2014-08-21 05:08:56 +02:00
parent ee66d4e068 ae70d43b33
commit 326fdc0463
78 changed files with 9933 additions and 1585 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
Code/JavaWrappers/gmwrapper/GraphMolJava.i
View File

@@ -41,6 +41,10 @@
#include <boost/shared_array.hpp>
%}
// The actual definition isn't in the top level hpp file!
// The next two lines are to work around a problem caused by the fact that older versions of
// SWIG don't work with newer versions of boost.
#define BOOST_NOEXCEPT
#define BOOST_NO_CXX11_RVALUE_REFERENCES
%include <boost/smart_ptr/shared_array.hpp>
/* Include the base types before anything that will utilize them */

2
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemReactionTests.java
View File

@@ -368,7 +368,7 @@ public class ChemReactionTests extends GraphMolTest {
public void test10DotSeparation() {
ROMol mol = RWMol.MolFromSmiles("C1ON1");
ChemicalReaction rxn =
ChemicalReaction.ReactionFromSmarts("[C:1]1[O:2][N:3]1>>[C:1]1[O:2].[N:3]1");
ChemicalReaction.ReactionFromSmarts("[C:1]1[O:2][N:3]1>>([C:1]1[O:2].[N:3]1)");
ROMol_Vect reactants = new ROMol_Vect();
reactants.add(mol);
ROMol_Vect_Vect products = rxn.runReactants(reactants);