ptosco 5b70cdbdc1 - added relative DistanceConstraints (i.e., +/- with respect ...

to the current value) (C++/Python)
- added absolute/relative AngleConstraints (C++/Python)
- added absolute/relative TorsionConstraints (C++/Python)
- added PositionConstraints (C++/Python)
- exposed fixedPoints from Python
- added relevant C++/Python tests
- removed a number of redundant "this->" in member functions
- moved some getGrad() code into Utils::calcAngleBendGrad and
  Utils::calcTorsionGrad to avoid repeating the same code
  for constraints

2013-12-02 19:58:29 +01:00

..

Catalogs

remove exe property from source files

2011-01-13 04:22:56 +00:00

ChemicalFeatures

add (optional) ids to ChemicalFeatures; contributed by JP Ebejer

2012-04-21 03:41:53 +00:00

cmake/Modules

update build system for windows

2013-04-18 02:33:41 +00:00

DataManip

remove exe property from source files

2011-01-13 04:22:56 +00:00

DataStructs

Changes to the various bulk similarity functions for #119; not closing yet since there may still be other places that need to be updated

2013-10-05 08:02:04 +02:00

Demos

more drawing updates

2013-03-22 04:02:19 +00:00

DistGeom

Fixes #167

2013-11-27 07:26:05 +01:00

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

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

Geometry

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

GraphMol

remove extraneous printing

2013-11-27 07:27:59 +01:00

JavaWrappers

Fixes #157

2013-11-19 06:15:24 +01:00

ML

fix github issue 18

2013-04-16 11:22:03 +00:00

Numerics

a couple of small vector modifications

2013-10-08 13:38:47 +02:00

PgSQL/rdkit

switch around library order to better support static linkage

2013-11-22 13:55:39 +01:00

Query

clear up some compiler warnings

2013-09-29 15:14:09 +02:00

RDBoost

Fix #63

2013-07-05 05:20:15 +02:00

RDGeneral

Fixes #167

2013-11-27 07:26:05 +01:00

SimDivPickers

docstring cleanup

2012-01-07 15:10:42 +00:00

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