ptosco df89d39f13 - fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp ...

which caused issues with negative angles
- made also UFF/AngleConstraint.cpp and MMFF/AngleConstraint.cpp more
  robust against angle ranges involving negative values
- added relevant C++ and Python tests

2014-12-02 22:47:18 +00:00

..

Catalogs

more on #204

2014-02-06 06:43:28 +01:00

ChemicalFeatures

additional changes related to pickling.

2014-07-06 09:13:38 +02:00

cmake/Modules

use print function in FindNumpy.cmake for python3 compatibility

2014-11-07 13:43:46 -05:00

DataManip

initial set of changes introducing python3 support

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

DataStructs

ExplicitBitVect: Add +operator to concatenate two ExplicitBitVects

2014-08-19 12:59:50 +02:00

Demos

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

DistGeom

remove dependency from numpy's oldnumeric

2014-09-15 23:29:42 +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

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

Geometry

more pickle cleanups

2014-06-20 06:59:11 +02:00

GraphMol

change the way mols are copied in a MolAlign test in order

2014-12-01 04:23:02 +01:00

JavaWrappers

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

ML

get this building on the mac

2014-09-18 08:08:08 +02:00

Numerics

remove dependency from numpy's oldnumeric

2014-09-15 23:29:42 +02:00

PgSQL/rdkit

Fix reaction regression test of the cartridge

2014-10-28 12:56:54 +01:00

Query

add getFullDescription() to Query;

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

RDBoost

removed unnecessary use of PyString_AsStringAndSize

2014-07-16 00:10:35 +02:00

RDGeneral

some cleanups areound the Invariant code

2014-01-01 16:39:53 +01:00

SimDivPickers

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +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