Greg Landrum
0d21cdc7c9
backup commit
2014-08-24 16:24:31 +02:00
Greg Landrum
643b927c25
backup before messing with chirality
2014-08-24 13:18:58 +02:00
Greg Landrum
329bf48b77
fix a pathological symmetry case by modifying the atom invariants
2014-08-24 10:51:35 +02:00
Greg Landrum
88ce84aa9c
certainly should not be including the chiral tag itself in the comparison
2014-08-23 09:46:35 +02:00
Greg Landrum
4a4d724466
hanoi tests passing again
2014-08-23 03:22:09 +02:00
Greg Landrum
f9906e055b
add in a few more tests with ring stereo. These currently fail.
2014-08-23 02:02:51 +02:00
Greg Landrum
3a9169d642
bug fix from Roger
2014-08-23 02:01:28 +02:00
Greg Landrum
101a5879d7
focus the tests being run
2014-08-08 09:16:01 +02:00
Greg Landrum
ee66d4e068
backup commit
2014-08-08 06:44:56 +02:00
Greg Landrum
e170195421
backup commit; this does not completely work yet
2014-08-03 08:01:58 +02:00
Greg Landrum
787d9d4c89
some less successful experiments with the node changed optimization added, but commented out
2014-07-31 04:34:25 +02:00
Greg Landrum
3edfafec87
about ready to add and tests the node-changed optimization
2014-07-30 03:34:39 +02:00
Greg Landrum
9906fd7842
get ready for the node changed optimization
2014-07-29 04:48:22 +02:00
Greg Landrum
a01f3fc042
rename to rankMolAtoms; add breakTies option
2014-07-27 07:44:34 +02:00
Greg Landrum
4d8041ead5
everything works except the renumbering test
2014-07-26 16:36:30 +02:00
Greg Landrum
5c3369805f
makes it through all tests so far
2014-07-26 15:56:38 +02:00
Greg Landrum
faf805f9cc
get cleverer about atom comparison
2014-07-26 08:38:23 +02:00
Greg Landrum
1bd244c28e
steps towards having atoms compare themselves
2014-07-26 04:11:03 +02:00
Greg Landrum
2b74d8c78f
steps towards having atoms compare themselves
2014-07-26 04:04:40 +02:00
Greg Landrum
c78effb0d4
fix a misconception that was leading to the test1() failures
2014-07-26 03:40:25 +02:00
Greg Landrum
c4b46e6677
basic functionality done; basic testing done; time for larger-scale tests and performance comparison
2014-07-25 05:52:10 +02:00
Greg Landrum
db06606454
first pass at tie-breaking is working
2014-07-25 05:15:34 +02:00
Greg Landrum
7b61ea6cd5
another big step: now we have uniquification propagating through molecules.
...
Note that the Morgan-encoding step is definitely not optimal
2014-07-25 05:02:51 +02:00
Greg Landrum
d3ab885b8a
the random int vector test no longer passes, but we now have a lot of molecule stuff working (basic class assignment at least
2014-07-24 14:17:04 +02:00
Greg Landrum
172bc897a8
At this point the Hanoi sort works.
...
The most highly optimized version still infinite loops in my test cases, so it is #if 0'ed out.
Starting to move on to actually doing the partition assignment and refinement, but it's good to get this backup commit in first.
2014-07-24 10:47:44 +02:00
