Nadine Schneider
0b8b6a3690
Some performance fixes for the new canonicalization
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- handling molecules/proteins with multiple fragments
- add criteria for using special symmetry invariant
2015-04-15 18:42:29 +02:00
Greg Landrum
97c0bcc202
safety first
2015-04-10 09:47:17 +02:00
Nadine Schneider
69ceace885
Bugfix in SpecialChiralityAtomCompareFunctor and additional tests
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Conflicts:
Code/GraphMol/hanoitest.cpp
2015-04-10 09:47:09 +02:00
Nadine Schneider
7ddff9c71c
Some performance fixes
2015-03-20 18:19:08 +01:00
Nadine Schneider
95dae49968
Some bugfixes in new_canon
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- Order of comparison in SpecialChiralityAtomCompareFunctor
- Handling of Bond::STEREOANY in the bondholder vector
2015-03-20 16:38:23 +01:00
Nadine Schneider
b8492cb698
Bugfix in canonicalisation of fragments
2015-03-20 16:38:23 +01:00
Nadine Schneider
e013399bb9
Bugfixes and new invariant for chiralAtoms
2015-03-06 15:47:08 +01:00
Nadine Schneider
0d90e31c46
New canon: new atom invariant also including neighbors
2015-02-12 18:08:03 +01:00
Nadine Schneider
465c7cb4c6
new_canon: Delete numRingMember invariant
2015-02-12 18:06:27 +01:00
Nadine Schneider
fca7e16078
Introduce new atom invariant for highly symmetric molecules/graphs
2015-02-12 13:03:36 +01:00
Nadine Schneider
8101c2e349
Fix in bondnolders
2015-02-12 09:42:36 +01:00
Nadine Schneider
2442d7cff3
Fix memleaks
2015-02-12 09:38:57 +01:00
Nadine Schneider
2b021d99e3
Update new_canon
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-delete unnecessary calls of basecomp
-replace the reversing of vectors by introducing a compare greater function
-replace hasProp by getPropIfPresent
-remove code duplicates
2015-02-03 16:33:57 +01:00
Nadine Schneider
d82f30f5d4
Optimization canon
2015-02-02 12:53:19 +01:00
Greg Landrum
002d6f7cb0
minor optimization
2015-01-16 14:26:22 +01:00
Greg Landrum
1f4c2e915c
fix a nasty canonicalization problem:
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need to be sure to sort neighbors by their ranks in a *decreasing* order
2015-01-07 20:46:08 +01:00
Greg Landrum
633957a7fa
further optimization work
2015-01-06 05:57:57 +01:00
Greg Landrum
6ea9029577
fragment smiles construction added. NOTE that bond symbols are no longer used in the canonicalization
2015-01-04 08:32:28 +01:00
Greg Landrum
52d44a1e47
At this point all C++ tests pass except the two postponed smiles tests dealing with fragment-smiles creation and the smiles test for issue 1844617 (this still needs to be tracked down and fixed).
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The commit is just from an untabify run
2014-12-31 07:12:33 +00:00
Greg Landrum
ab0f1dcf60
rename to new_canon (probably should come up with a better name, but this will do for now)
2014-12-22 07:56:26 +00:00
