Svn Log

Commit Date  
[r12747] by rajarshi

Added a test for bug #1969156

2008-10-20 14:52:31 Tree
[r12746] by goglepox

Trying a new approach in generators

2008-10-20 14:21:16 Tree
[r12745] by rajarshi

Updated code so that it does not modify the input formula by configuring it's isotopes, but rather pulls isotope info from the factory on the fly

2008-10-20 14:05:01 Tree
[r12744] by shk3

moved test for PartialTChargeMMFF94Descriptor to test-builder3d package (the class itself was in builder3d, the test in test-)qsartomic

2008-10-20 13:36:27 Tree
[r12743] by egonw

Added template for the JChemPaint 3.0 paper

2008-10-20 12:51:40 Tree
[r12742] by miguelrojasch

Added test for ReactionProcess

2008-10-20 08:20:05 Tree
[r12741] by gilleain

Merge of goglepox's branch with mine to compare architectures.

2008-10-20 04:14:21 Tree
[r12740] by rajarshi

Updated unit tests, to use a lower level of accuracy

2008-10-20 01:32:23 Tree
[r12739] by rajarshi

Updated code to covalent radii from the periodic table - avoids the issue of using covalent radii from atom type information. Fixes bug #1862142

2008-10-20 01:28:16 Tree
[r12738] by rajarshi

Updated to add covalent radii information to the periodic table class. Data taken from BODR

2008-10-20 00:37:28 Tree
[r12737] by rajarshi

Updated data file dependency

2008-10-19 23:47:50 Tree
[r12736] by rajarshi

Added covalent radii taken from the BODR

2008-10-19 23:44:33 Tree
[r12735] by rajarshi

Added code so that if when calculating the total exact mass of a formula, if an isotope has not been configured, we configure it, rather than returning 0.0. An alternative is to throw an exception and force the user to do the configuration before calling the method. Fixes bug #1944604

2008-10-19 21:37:13 Tree
[r12734] by rajarshi

Added test for bug #1944604

2008-10-19 20:30:08 Tree
[r12733] by miguelrojasch

Added all existent reaction tests in MreactionTest

2008-10-19 20:24:31 Tree
[r12732] by rajarshi

cleaned up some Javadocs

2008-10-19 20:22:30 Tree
[r12731] by egonw

Fixed compile errors; source against CDK 1.2.x

2008-10-19 17:43:30 Tree
[r12730] by egonw

Ignore autogenerated stuff

2008-10-19 17:43:02 Tree
[r12729] by gilleain

Bug fix to test code.

2008-10-19 11:33:50 Tree
[r12728] by rajarshi

Various edits and bib entries

2008-10-17 20:17:24 Tree
[r12727] by rajarshi

Added smiles, raw fp's (BCI, maccs, cdk std, cdk extended) for the 17 MUV datasets

2008-10-17 16:14:59 Tree
[r12726] by rajarshi

Fixed a typo

2008-10-17 14:42:22 Tree
[r12725] by rajarshi

Added draft outline of the paper and some refs

2008-10-17 14:41:00 Tree
[r12724] by rajarshi

Added directories for the paper and the datasets

2008-10-17 13:50:50 Tree
[r12723] by shk3

cleanup the modelbuilder a bit, added tests, rename methods

2008-10-17 13:49:17 Tree
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