Brian Cole e2fe6d8429 Make sure EmbedMultipleConfs is deterministic for very large seeds and a seed of 0 (#1635) ...

* Make sure EmbedMultipleConfs is deterministic for very large seeds and a seed of 0.

Fixing two distinct bugs:

- A randomSeed of 0 didn't use '0' as the seed even though the
  documentation said that it should.

- Very large seeds could overflow the 'int' representation during
  calculation of a new internal seed. This would make
  EmbedMultipleConfs non-deterministic even though the user provided a
  valid seed.

* Adding a C++ test for case pull request #1635.

2017-12-02 05:50:57 +01:00

..

Catalogs

Fix/urange check (#1506)

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

ChemicalFeatures

Issue1071/yapf (#1078)

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

cmake/Modules

- updated FindCairo.cmake (#1455)

2017-06-29 20:33:12 +02:00

DataManip

Issue1071/yapf (#1078)

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

DataStructs

fixes #1447 (#1529)

2017-08-23 17:25:04 -04:00

Demos

Issue1071/yapf (#1078)

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

DistGeom

Fix/urange check (#1506)

2017-09-11 21:17:33 +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

Fix/urange check (#1506)

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

Geometry

Issue1071/yapf (#1078)

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

GraphMol

Make sure EmbedMultipleConfs is deterministic for very large seeds and a seed of 0 (#1635)

2017-12-02 05:50:57 +01:00

JavaWrappers

Fix problems in the SWIG wrappers caused by #1546 (#1558)

2017-09-11 16:08:47 +02:00

ML

Fix/urange check (#1506)

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

Numerics

Fix/urange check (#1506)

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

PgSQL/rdkit

handle the heavy-atom degree queries differently (#1560)

2017-09-12 16:10:15 -04:00

Query

Issue1071/yapf (#1078)

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

RDBoost

Resolve #1323 (#1327)

2017-02-22 07:23:47 -05:00

RDGeneral

Fixes double free for Dict::update (#1571)

2017-09-16 04:44:50 +02:00

SimDivPickers

[WIP] add threshold argument to maxmin picker (#1587)

2017-09-26 12:49:33 -04:00

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