Brian Cole 360421e2a8 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.

2017-11-15 06:53:42 +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

Update CPack to create .deb files correctly (#1580)

2017-11-15 06:51:38 +01:00

DataManip

clang-tidy output

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

DataStructs

merge on master; modernization needs to be repeated

2017-09-05 17:09:50 +02:00

Demos

Further cmake improvements (#1515)

2017-08-07 15:49:08 +02:00

DistGeom

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +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

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

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

2017-11-15 06:53:42 +01:00

JavaWrappers

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

ML

Merge branch 'master' into modern_cxx

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

Numerics

Merge branch 'master' into modern_cxx

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

PgSQL/rdkit

another clang-format run

2017-10-12 06:42:15 +02:00

Query

clang-tidy output

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

RDBoost

Further cmake improvements (#1515)

2017-08-07 15:49:08 +02:00

RDGeneral

another clang-format run

2017-10-12 06:42:15 +02:00

SimDivPickers

another pass of clang modernize

2017-10-12 06:35:51 +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