Greg Landrum 38ece3aa62 backup, does not work

2016-01-18 04:23:07 +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

removed bare except statements

2015-09-07 13:27:14 +02:00

DataManip

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

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

DataStructs

backup, does not work

2016-01-18 04:23:07 +01:00

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

Fixes #696

2015-12-11 05:58:28 +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

speed up the distance calculation a bit too

2015-12-08 03:09:30 +01:00

Geometry

first pass, using google style

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

GraphMol

Merge pull request #730 from rvianello/fix/std-map-at-msvc9-compatibility-issue

2016-01-13 04:59:56 +01:00

JavaWrappers

remove assignAtomCIPRanks() from the SWIG Wrappers

2015-12-25 06:42:28 +01:00

ML

require numpy 1.7, not 1.8

2015-12-01 04:39:28 +01:00

Numerics

A bit of minor optimization

2015-12-07 04:25:56 +01:00

PgSQL/rdkit

systematize use of popcnt

2016-01-12 12:09:53 +01:00

Query

Adds rdcasts where appropriate

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

RDBoost

Fixes return type of operator[] (fails on later clangs)

2016-01-16 10:53:50 -05:00

RDGeneral

Merge pull request #705 from bp-kelley/dev/run-single-reactant

2016-01-04 06:09:22 +01:00

SimDivPickers

require numpy 1.7, not 1.8

2015-12-01 04:39:28 +01:00

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