Commit Graph

5 Commits

Author SHA1 Message Date
John Mayfield
76ed536c87 Branch/vf2 optimisations (#2500)
* Remove out_1 and out_2, only need for directed graphs.

* Variable renaming, no other changes.

* Fix a couple things that were forgotten during the rename

* Only one of these counts is updated now.

* Add ifdef to enable/disable VF2Pruning

* Add degree bound check, could be pushed down to the generic VertexCheck predicate.

* The stack knows at each point what was added, by passing these into the Backtrack call the clone allocation can be removed.

* Indent and rename added_node1 to node1.

* Now the clone is removed we can add a member function to handle the recursion cleanly.

* Also make for MatchAll a member function.

* Set lim=0 to mean infinity.

* VF2Plus optimisation, when candidate is in the terminal set select from a mapped neighbours adjacency list.

* Optimisation hint.

* Use a struct for the Pair removing the need for double pointer and heap alloc/delete of the iterators.

* disable pruning by default (it's a bit quicker to not do this)

* update expected test results

The updated VF2 code can return symmetric results in a different order
than we were getting previously. The results are still correct, but they
change some of the downstream things that don't do symmetrization

* update expected java results
2019-06-30 04:49:24 +02:00
Steve Roughley
3680644ebf Added getAlignmentTransform to ROMol.i to expose in Java SWIG wrapper (#1155)
* Added getAlignmentTransform to ROMol.i to expose in Java SWIG wrapper

* Added missing argument

Added missing argument to call to getAlignmentTransform causing build failure

* Added test case for getAlignmentTransform

* Update AlignTests.java

* Update AlignTests.java

* Update AlignTests.java
2016-11-10 21:44:03 +01:00
Greg Landrum
e82d0b5b00 Finish #173 2013-12-06 03:43:13 +01:00
Greg Landrum
cdd096a616 fix a bad test filename 2013-10-18 01:31:46 -07:00
Greg Landrum
d5fac5501b add basic support for O3A to Java wrapper 2013-10-12 16:54:49 +02:00