Svn Log


Commit Date  
[r15526] by shk3

generation can be cancelled

2010-04-21 15:53:32 Tree
[r15525] by shk3

added a method for creating from fragments and formula

2010-04-20 13:21:25 Tree
[r15524] by shk3

added a method for creating from fragments and formula

2010-04-20 13:17:22 Tree
[r15523] by shk3

The morgan numbers are now kept as properties

2010-04-19 10:48:07 Tree
[r15516] by shk3

The testWithFragments had wrong H counts set

2010-04-14 08:27:22 Tree
[r15512] by shk3

Avoids using of clone in each generation; orders smiles used for storing generation list alphabetically, thus avoiding duplicate branches.

2010-04-13 13:57:10 Tree
[r15502] by shk3

avoids string concatenations

2010-04-07 11:58:46 Tree
[r15501] by shk3

a good boost in performance

2010-04-07 10:29:38 Tree
[r15496] by shk3

Some speedups. Notice classes from data and interfaces package of cdk are now in since they were changed for faster handling of getConnectedAtoms. I have no idea how this could go into cdk.

2010-03-25 14:51:21 Tree
[r15495] by shk3

Some speedups. Notice classes from data and interfaces package of cdk are now in since they were changed for faster handling of getConnectedAtoms. I have no idea how this could go into cdk.

2010-03-25 14:29:42 Tree
[r15490] by shk3

slight improvement in performance

2010-03-20 17:03:06 Tree
[r15489] by shk3

test file added

2010-03-18 19:38:54 Tree
[r15488] by shk3

more speedups

2010-03-18 19:34:04 Tree
[r15487] by shk3

significant speedup by stopping if fully saturated fragments are
contained.

2010-03-15 18:48:56 Tree
[r15444] by shk3

updated cdk to cdk with proper patches

2010-03-02 15:31:41 Tree
[r15443] by shk3

C4O1H4 now works

2010-02-26 15:58:33 Tree
[r15442] by shk3

This should give a much better memory usage, c10h16 no longer produces out of memory error

2010-02-26 14:05:14 Tree
[r15439] by shk3

Check if already in solutions is not necessary since check for alreadyExploredGenerations l. 93 will return if it is already in solutions

2010-02-25 11:00:29 Tree
[r15411] by shk3

small performance improvement

2010-02-19 13:34:32 Tree
[r15405] by shk3

Some performance improvements

2010-02-12 17:38:08 Tree
[r15404] by shk3

speeded up the generator a bit by using NoNotify
objects

2010-02-12 14:58:21 Tree
[r15371] by shk3

generation can now start from fragments

2010-02-04 18:17:54 Tree
[r15370] by shk3

added test for C4O1H4, generates all results from molgen plus more

2010-02-04 10:31:33 Tree
[r15369] by shk3

better build.xml, added build to svnignore

2010-02-03 13:34:09 Tree
[r15368] by shk3

Initial import.

2010-02-03 12:19:40 Tree
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