Kevin Boyd 875596eb12 [IterateCIPRanks] Precompute neighbor indices and counts, sort them together for each atom (#7889) ...

* Precompute neighbor indices and counts, sort them together for each atom

* Fix copyright

* Fix sort signature, not sure how that ever compiled

2024-10-10 16:27:33 +02:00

..

Catalogs

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

ChemicalFeatures

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

cmake

Some cmake cleanup work (#7720)

2024-08-16 17:11:31 +02:00

DataManip

Cleaner forloops, deleting of empty header file (#7320)

2024-04-07 05:41:29 +02:00

DataStructs

Use smart pointer for bits. (#7884)

2024-10-05 07:30:55 +02:00

Demos

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

DistGeom

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

ForceField

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

Fuzz

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Geometry

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

GraphMol

[IterateCIPRanks] Precompute neighbor indices and counts, sort them together for each atom (#7889)

2024-10-10 16:27:33 +02:00

JavaWrappers

expose three ROMol methods which were not previously exposed to SWIG wrappers (#7895)

2024-10-05 06:38:33 +02:00

MinimalLib

expose preset color palettes to MinimalLib through JSON (#7853)

2024-10-10 14:30:42 +02:00

ML

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

Numerics

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

PgSQL/rdkit

Additional compatibility updates for commutator/negator settings for operator @= (#7834)

2024-10-10 16:12:27 +02:00

Query

clang-tidy: readability-simplify-boolean-expr (#4639)

2022-03-17 13:50:50 +01:00

RDBoost

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

RDGeneral

Use smart pointer for buffer. (#7883)

2024-10-03 06:55:45 +02:00

RDStreams

cmake cleanup (#6814)

2023-11-10 15:32:54 +01:00

SimDivPickers

fix check (#7002)

2023-12-22 05:02:38 +01:00

CMakeLists.txt

MinimalLib: add CFFI interface (#4018)

2021-04-15 21:33:52 +02:00

notes.txt

Unset executable flag

2019-10-10 20:18:43 +09:00