basic atom changes
basic smiles memory consumption
enums->unsigned chars
backup
that test doesn't exist
add a larger smiles test
more exploration of properties
more property testing
Merge remote-tracking branch 'origin/master' into smallermol_Nov2014
Merge remote-tracking branch 'origin/master' into smallermol_Nov2014
a bit more shrinkage, switch to using boost types
update expected test val
Merge remote-tracking branch 'origin/master' into smallermol_Nov2014
add a forgotten file
Fixes #385
Merge branch 'master' into smallermol_Nov2014
Part of #388
- added C++ and Python helpers to retrieve force-field parameters
  (i.e., equilibrium distances/angles and force constants) from
  UFF and MMFF in response to two requests recently appeared
  on the RDKit-discuss mailing list:
  http://sourceforge.net/p/rdkit/mailman/message/32953737/
  http://sourceforge.net/p/rdkit/mailman/message/32880156/
- did some clean up on the MMFF code
- NB there are two ABI changes:
  1) StretchBendContrib(ForceField *owner,
       const unsigned int idx1, const unsigned int idx2, const unsigned int idx3,
       const MMFFStbn *mmffStbnParams, const MMFFAngle *mmffAngleParams,
       const MMFFBond *mmffBondParams1, const MMFFBond *mmffBondParams2);
     previously was:
     StretchBendContrib(ForceField *owner,
       const unsigned int idx1, const unsigned int idx2, const unsigned int idx3,
       const std::pair<bool, const MMFFStbn *> mmffStbnParams,
       const MMFFAngle *mmffAngleParams, const MMFFBond *mmffBondParams1,
       const MMFFBond *mmffBondParams2);
  2) std::pair<double, double> calcStbnForceConstants(const MMFFStbn *mmffStbnParams);
     previously was:
     std::pair<double, double> calcStbnForceConstants
       (const std::pair<bool, const MMFFStbn *> mmffStbnParams);
  The two changes are NOT mandatory - however, both the StretchBendContrib constructor
  and calcStbnForceConstants(), though public, are basically "internal" method that
  most likely no-one has ever invoked. Given that the current API is MUCH better
  and cleaner, I would really advise for the new version.
Merge branch 'ptosco-master'
merges #387
add missed include file
Fixes #389