correct mass number from exact mass

Change-Id: I861431477e465eb0bcd43ba31eb7f7a2980a9b6a
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
isRingSaturated check for SINGLE_OR_DOUBLE bond flag

Change-Id: I715233eb360f43878a68d30f4a702f367598b422
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Restored the leading slash-less config file paths

Change-Id: I80fc8718f0eac009a563af42cacbeda177691e3f