Paolo Tosco f96787eede - added a check for non-NULLness of d_atom and d_bond pointers ...

in the AtomElectrons and BondElectrons constructors
- removed superfluous NULLness check in ConjElectrons destructor
- outer electrons are used instead of atomic number to
  determine formal charging behaviour
- better handling of electronegativity using Allen electronegativity
  instead of the number of outer electrons
- removed superfluous code in sanitizeMol() (I had missed the
  "If there is a failure in the sanitization, a SanitException will be thrown"
  note)
- used getOtherAtom() method whose existence I ignored (thanks Greg!)

2015-10-19 00:06:31 +01:00

..

Catalogs

Catalog::setCatalogParams needs to be virtual now

2015-07-15 11:27:11 -04:00

ChemicalFeatures

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

cmake/Modules

Merge pull request #412 from rdkit/new_drawing_Jan2015

2015-01-20 02:37:03 -05:00

DataManip

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

DataStructs

Merge branch 'master' into fix/const-string-ref

2015-10-13 07:08:00 -04:00

Demos

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

DistGeom

Fixes #568

2015-08-17 04:24:58 +02:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

add missing headers for "make install"

2013-02-05 04:57:59 +00:00

ForceField

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

Geometry

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

GraphMol

- added a check for non-NULLness of d_atom and d_bond pointers

2015-10-19 00:06:31 +01:00

JavaWrappers

Merge branch 'master' into fix/const-string-ref

2015-10-13 07:08:00 -04:00

ML

Merge branch 'master' into fix/const-string-ref

2015-10-13 07:08:00 -04:00

Numerics

dot product should be const

2015-09-11 11:22:45 +02:00

PgSQL/rdkit

support new descrs in cartridge

2015-09-21 16:31:36 +02:00

Query

add getFullDescription() to Query;

2014-05-22 15:18:07 +02:00

RDBoost

Release the GIL on THREADSAFE_SSS only\nAdds some sanity testing for GIL releases

2015-10-14 19:14:15 -04:00

RDGeneral

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

SimDivPickers

Fixes #573

2015-09-20 04:44:39 +02:00

CMakeLists.txt

add missing headers for "make install"

2013-02-05 04:57:59 +00:00

notes.txt

initial import

2006-05-06 22:20:08 +00:00

test_list.py

get geometry tests working on mac and include them in the default build

2009-10-02 10:12:46 +00:00