Changed saturation conditional to also check that a bond is not aromatic.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Added explicit atom typing and aromaticity detection to several failing fingerprinter tests.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Added unit test and annotation for moment generation (3D Similarity)

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Correct unit test name and added missing unit tests and annotations.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Added missing literature reference, and minimal additional information requested in bug #1285

Change-Id: Id4b46baf50130af657cf1c28cd7ce24b96a240aa
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
Expanded explanation of Sigma Electronegativity Descriptor

Change-Id: Ic37241a6a3d161f873b3d2290c41be7c86ab99c3
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
Bumped version number for the 1.4.16 release

Change-Id: Ifbb742150d7fe39dbe4fd559443ab3777a172835
Now also has a task to create a source distrib that includes the unit tests (per user request)

Change-Id: I6e47a18d2084ce5cf83efc731e2b3db95acbb6b5
Open for more bug fixing

Change-Id: I12561f1a4f32ff42b8655f2e7f4cab3f3aad4681
Merge branch 'cdk-1.4.x' of github.com:egonw/cdk into cdk-1.4.x+
Fixed null condition to ensure that null values get pushed back in the array.
replacing full array sort with a range sort
renamed variable 'minimum' and added explanation as to why it is used.
unit tests ensure broken comparators don't put null to the start of the set and than an empty set is never sorted