Greg Landrum ba0d2146dd Fixes #1950 (#1958) ...

* Fixes #1950

* Changes from review:
- replace MolAtomList with MolAtomQuery
- support MRV SMA as well

2018-07-18 09:05:29 +02:00

..

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

- fixes the absence of the RDKit prefix in .so/.dylib libraries (#1915)

2018-07-18 08:34:04 +02:00

DataManip

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

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

DataStructs

speedup the NumBitsInCommon operation (#1785)

2018-04-02 05:01:07 +02:00

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

Integrate Coordgen (#1708)

2018-02-15 05:36:03 +01:00

Geometry

add Tversky index calculation for shapes (#1777)

2018-03-24 08:33:30 +01:00

GraphMol

Fixes #1950 (#1958)

2018-07-18 09:05:29 +02:00

JavaWrappers

builds on ubuntu 18.04 (#1858)

2018-05-13 16:35:32 +02:00

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

builds on ubuntu 18.04 (#1858)

2018-05-13 16:35:32 +02:00

Query

clang-tidy output

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

RDBoost

builds on ubuntu 18.04 (#1858)

2018-05-13 16:35:32 +02:00

RDGeneral

Fixes #1950 (#1958)

2018-07-18 09:05:29 +02:00

SimDivPickers

speedup the NumBitsInCommon operation (#1785)

2018-04-02 05:01:07 +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