Greg Landrum bada20dbaf Expose new default parameter objects to python (#1150) ...

* Fix a bug in the python DistGeom tests.

* test new features

* add simple parameter objects for ETDG, ETKDG, and KDG

* Update conformation generation documentation to use the new parameter objects.

2016-11-06 10:17:47 +01:00

..

Catalogs

clear up a bunch of windows warnings (#1086)

2016-10-04 06:46:07 -04:00

ChemicalFeatures

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

cmake/Modules

Script PythonFormat uses yapf to check the formatting of Python files

2016-10-29 17:13:13 -04:00

DataManip

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

DataStructs

Fixes #1118 (#1119)

2016-10-24 11:15:25 -04:00

Demos

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

DistGeom

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

doxygen

update doxygen files and add new logo without text

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

Features

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

ForceField

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

Geometry

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

GraphMol

Expose new default parameter objects to python (#1150)

2016-11-06 10:17:47 +01:00

JavaWrappers

add tests for the new param objects from java

2016-11-05 20:03:25 +01:00

ML

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

Numerics

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

PgSQL/rdkit

additional AdjustQueryParameters options for cartridge

2016-11-06 09:41:48 +01:00

Query

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

RDBoost

Made DistGeomHelpers test robust against small 3D coordinate variations (#961)

2016-06-28 20:11:31 +02:00

RDGeneral

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

SimDivPickers

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

CMakeLists.txt

- added support for building the rdkit PostgreSQL cartridge within CMake

2016-02-21 22:00:10 +00:00

notes.txt

initial import

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

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00