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Author SHA1 Message Date
Greg Landrum
2920a840c3 turn off tests in appveyor since they do not have time to run anyway 2015-04-21 06:49:19 +02:00
Greg Landrum
97022be3fe use SP3 params as default for sulfur; add tests for #485; 
Fixes #485
 2015-04-21 06:48:52 +02:00
Greg Landrum
1169a8662e throw sensible exceptions from the gasteiger param code (part of #485) 2015-04-21 06:28:11 +02:00
Greg Landrum
ecfb23bc54 Merge pull request #484 from ptosco/master 
Removed a while(1) {} in BFGSOpt.h which might result in an infinite loop
 2015-04-21 05:35:27 +02:00
Greg Landrum
64cf7f429e try parallel appveyor builds 2015-04-21 05:25:47 +02:00
Paolo Tosco
b7ca51d98c - modified BFGSOpt.h to remove a while(1) {} loop which might result 
into an infinite loop in linearSearch() with poor initial geometries
- added a relevant unit test in Code/ForceField/Wrap/testConstraints.py
 2015-04-20 23:46:23 +01:00
Paolo Tosco
7fe0024c48 - removed the possibility of an indefinite loop in linearSearch(); now an 
exception is thrown in such cases
- added a relevant unit test in testConstraints.py
 2015-04-20 23:31:55 +01:00
Greg Landrum
75ae2e017a update release notes 2015-04-19 06:22:49 +02:00
Greg Landrum
26db26e931 add a final test for #437 2015-04-19 06:21:38 +02:00
Greg Landrum
2c98f851ae disable the appveyor builds since they are all timing out 2015-04-18 07:15:17 +02:00
Greg Landrum
74a95f46ee update MCS docs 2015-04-18 07:12:52 +02:00
Greg Landrum
2904be0833 add warnings for timeouts 2015-04-18 07:09:59 +02:00
Greg Landrum
ab5224a449 Merge branch 'mol_hash_and_fmcs_Feb2015' 
Fixes #481
 2015-04-18 06:13:09 +02:00
Greg Landrum
63f3d81bea Merge pull request #483 from AlexanderSavelyev/mol_hash_and_fmcs_Feb2015 
fmcs: issue #481 was fixed ; add default parameters for AtomCompare and BondCompare
 2015-04-17 18:05:03 +02:00
Alexander Savelyev
5fc0e5fd1d fmcs: add default parameters for AtomCompare and BondCompare 2015-04-17 18:27:54 +03:00
Alexander Savelyev
654ae2b682 issue #481 was fixed 2015-04-17 18:27:26 +03:00
Greg Landrum
401eef4e2c Update appveyor.yml 2015-04-17 08:11:50 +02:00
Greg Landrum
7e298af381 Update appveyor.yml 2015-04-17 08:02:40 +02:00
Greg Landrum
7af638f181 Update appveyor.yml 2015-04-17 07:56:39 +02:00
Greg Landrum
d37b763df4 Update appveyor.yml 2015-04-17 07:54:58 +02:00
Greg Landrum
e35b73e60f get actual build working 2015-04-17 06:30:24 +02:00
Greg Landrum
f7e4a88eb7 get actual build working 2015-04-17 06:28:18 +02:00
Greg Landrum
bd90100eab still trying to get boost dependency working 2015-04-17 06:26:01 +02:00
Greg Landrum
a6e2861ee0 still trying to get boost dependency working 2015-04-17 06:23:41 +02:00
Greg Landrum
c90c7e0161 still trying to get boost dependency working 2015-04-17 06:21:41 +02:00
Greg Landrum
f301eed9a8 appveyor tweaking 2015-04-17 06:14:35 +02:00
Greg Landrum
b3fadf4ad8 appveyor tweaking 2015-04-17 06:13:36 +02:00
Greg Landrum
824bfb0c3f initial test at getting appveyor to work 2015-04-17 06:10:06 +02:00
Greg Landrum
e72bcef156 update a doctest Release_2015_03_1beta1 2015-04-17 04:22:36 +02:00
Greg Landrum
b313c85ea5 Merge pull request #482 from NadineSchneider/master 
Bugfix in SmilesWrite and some additional tests for getMolFrags function
 2015-04-16 12:43:49 +02:00
Nadine Schneider
0cf0dd37ce Bugfix in SmilesWrite and some additional tests for getMolFrags function 2015-04-16 10:53:20 +02:00
Greg Landrum
f9465b6186 fix a typo in the docs 2015-04-16 05:52:06 +02:00
Greg Landrum
37841d7e78 update library ordering for cartridge makefile 2015-04-16 05:11:15 +02:00
Greg Landrum
b6af1e8f8c Merge pull request #480 from NadineSchneider/master 
Some performance fixes for the new canonicalization
 2015-04-16 04:35:23 +02:00
Nadine Schneider
0b8b6a3690 Some performance fixes for the new canonicalization 
- handling molecules/proteins with multiple fragments
- add criteria for using special symmetry invariant
 2015-04-15 18:42:29 +02:00
Greg Landrum
64186aab8c switch off boost auto-linking when building with multi-threading; this helps on windows 2015-04-15 11:09:08 +02:00
Greg Landrum
895668e610 changes to the SWIG wrappers to get them working on windows 2015-04-15 05:32:06 +01:00
Greg Landrum
b1b5a535d5 get the MolHash code building on windows 2015-04-14 06:07:11 +02:00
Greg Landrum
781d205863 Merge pull request #479 from rvianello/atomiterator_bonditerator_const 
added const qualifiers to some methods of Atom/Bond iterator classes
 2015-04-14 05:27:19 +02:00
Greg Landrum
87da7cd81d Merge pull request #478 from rvianello/install_FMCS_Graph_header 
install missing FMCS/Graph.h header file
 2015-04-14 05:07:07 +02:00
Riccardo Vianello
d1c515b26a added const qualifiers to methods that are actually const 2015-04-13 22:47:00 +02:00
Greg Landrum
338d12143d cartridge docs update 2015-04-13 07:27:55 +02:00
Greg Landrum
bbdea57838 clean some comments out of the sql input 2015-04-13 07:27:46 +02:00
Greg Landrum
7dd55fa951 release note update 2015-04-13 05:53:45 +02:00
Riccardo Vianello
72576ba4e1 install missing Graph.h header file 2015-04-12 17:43:42 +02:00
Greg Landrum
3077ea75dc an optimization for when molecules have no stereochemistry indicated 2015-04-12 06:44:45 +02:00
Greg Landrum
68a8cf4ce8 do not kekulize if there are neither aromatic bonds nor aromatic atoms 2015-04-12 05:59:35 +02:00
Greg Landrum
f73fa30a24 update releaes notes 2015-04-12 05:31:18 +02:00
Greg Landrum
a42d75cb1f fix a typo 2015-04-11 17:15:25 +02:00
Greg Landrum
feea550096 update MCS example in cookbook to use new implementation 2015-04-11 17:08:57 +02:00