Paolo Tosco a2eca41365 - the Trajectory object now holds a vector of Snapshots rather than ...

a vector of shared_ptr to Snapshots
- The PySnapshot class was removed
- the Trajectory::readAmber and Trajectory::readGromos member functions
  were converted into non-member functions
- tests were modified accordingly

2016-05-04 18:42:23 +01:00

..

Catalogs

first pass, using google style

2015-11-14 14:58:11 +01:00

ChemicalFeatures

first pass, using google style

2015-11-14 14:58:11 +01:00

cmake/Modules

- download URLs and MD5 checksums can now be overridden with CMake

2016-02-28 07:49:45 +00:00

DataManip

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

DataStructs

Get things building with gcc4.4 on centos6

2016-04-17 11:48:35 -04:00

Demos

compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10

2015-11-28 06:49:34 +01:00

DistGeom

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

first pass, using google style

2015-11-14 14:58:11 +01:00

ForceField

- Completely revised coordinate ownership

2016-04-24 23:30:25 +01:00

Geometry

- the Trajectory object now holds a vector of Snapshots rather than

2016-05-04 18:42:23 +01:00

GraphMol

- the Trajectory object now holds a vector of Snapshots rather than

2016-05-04 18:42:23 +01:00

JavaWrappers

expose FPS functions to java; add tests for that (#897)

2016-05-02 14:39:48 -04:00

ML

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

Numerics

- the Trajectory object now holds a vector of Snapshots rather than

2016-05-04 18:42:23 +01:00

PgSQL/rdkit

adjust cartridge tests after the fix for #874 (#884)

2016-04-25 14:19:01 -04:00

Query

Adds rdcasts where appropriate

2015-11-29 17:52:27 -05:00

RDBoost

rename rdk_unique_ptr to rdk_auto_ptr

2016-02-13 14:58:35 +01:00

RDGeneral

Rollup of warning squashing (with some tests diagnostics thrown in)

2016-04-30 13:25:48 -04:00

SimDivPickers

Merge pull request #797 from greglandrum/fix/cleanup_register_execption

2016-03-12 08:03:45 -05:00

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

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

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