Adding Mark W to pom contributors.
Adding Mark W to AUTHORS.
Latest version of cdk-build-utils. Includes updated formatter config for Java 1.6 rather than 1.8.
Make it visible to subclasses of AbstractAtomContainerSetTest

Change-Id: I52682c6d79a6e4ba3bb0d98ef3488356002a74e2
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
Added the ISubstance interface

Change-Id: Id13f0e7d997ceeed19d918b51daa66b091c5341a
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
Migrate PartialTChargeMMFF94DescriptorTest to a simpler, InChi input based approach

Signed-off-by: John May <john.wilkinsonmay@gmail.com>
Enumerate all molecules in table V of the MMFF94 paper II. Unit tests still failing.

Signed-off-by: John May <john.wilkinsonmay@gmail.com>
Ignore tests in error.

Signed-off-by: John May <john.wilkinsonmay@gmail.com>
Further explanation of ignored test.

Signed-off-by: John May <john.wilkinsonmay@gmail.com>

Conflicts:
	tool/forcefield/src/main/java/org/openscience/cdk/charges/MMFF94PartialCharges.java
Allow compilation. 

Built okay the first time but jenkins doesn't like the Object -> double cast.
Removed FIXME.

Commit 061ea218 corrected this behaviour.
Added Alison Choy as new author

Change-Id: Ie7a66be569dccc7b34b0c2197d6cfccff5c21df2
Ensure writer.close() is invoked by CMLWriter.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Use StringBuilder to construct HTML formula string.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Display CH4 not C1H4 for HTML.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
A module for deprecated and legacy code.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Simplified access to a new aromaticity implementation that replicates the now deprecated CDKHuekelAromaticityDetector.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Replacing usage of CDKHueckelAromaticityDetector.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Move old aromaticity implementations to the legacy module.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Moving the deprecated DoubleBondAcceptingAromaticityDetector to 'cdk-legacy'.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>