CML can't round trip exact mass at the moment.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
More readers that didn't correctly test of accepting IChemFile.

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

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Access correct bond index.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Iterable list is immutable we need to wrap it in another instance.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Invoking correct method in test assertion.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
ElementRule needs a builder to create it's parameters. The parameter are null to start with and then created once a builder was available (i.e. when validated).

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Ensure atom types are set before saturate is invoked.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Clone the atom and container before processing - a test indicates there should be no modifications.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Pseudo atoms are set as atom type 'x'

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Finer granularity in atom types - carbon Sp2 cation is now 'c.plus.planar'.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Using just the Atom.toString() doesn't really tell us what we want to know.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
F.plus.sp2 seems to be correct type for this fluorine.

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