Brian Kelley bb2fa96b4e throws a fileparser exception when the M MRV SMA can't be parsed as a smarts

2017-12-22 08:20:54 -05:00

..

Catalogs

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

ChemicalFeatures

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

cmake/Modules

Update embedded InChI to v1.05 (#1684)

2017-12-21 05:45:24 +01:00

DataManip

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

DataStructs

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

Demos

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

DistGeom

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

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

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +02:00

Geometry

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

GraphMol

throws a fileparser exception when the M MRV SMA can't be parsed as a smarts

2017-12-22 08:20:54 -05:00

JavaWrappers

dependency problems with swig

2017-11-25 09:35:48 +01:00

ML

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +02:00

Numerics

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

PgSQL/rdkit

Make the defaults for some functions less error prone. (#1690)

2017-12-22 08:09:36 -05:00

Query

clang-tidy output

2017-04-22 17:09:24 +02:00

RDBoost

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

RDGeneral

Adds ability to read and parse marvin smarts in mol blocks

2017-12-22 08:20:31 -05:00

SimDivPickers

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

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