Greg Landrum c1b67f0c03 fix the python docs for CanonicalRankAtomsInFragment (#9087) ...

some clang-format reformatting of rdmolfiles.cpp also is in here

2026-02-07 05:54:10 +01:00

..

Bench

add more benchmarking (#8878)

2025-11-27 14:25:57 +01:00

Catalogs

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

ChemicalFeatures

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

cmake

Stop External/rapidjson-1.1.0 and Code/RDGeneral going to ${CMAKE_SOURCE_DIR} (#8810)

2025-09-25 14:05:35 +02:00

DataManip

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

DataStructs

Fixes #9033 (#9036)

2026-01-03 06:42:29 +01:00

Demos

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

DistGeom

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

doxygen

update doxygen files and add new logo without text

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

Features

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

ForceField

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

Fuzz

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

Geometry

Transform::SetRotationFromQuaternion takes const. (#9063)

2026-01-24 07:18:41 +01:00

GraphMol

fix the python docs for CanonicalRankAtomsInFragment (#9087)

2026-02-07 05:54:10 +01:00

JavaWrappers

Add extract mol fragment api (#8811)

2025-12-09 15:06:29 +01:00

MinimalLib

Stop writing so many atom properties to cxsmiles (#9002)

2025-12-13 04:35:57 +01:00

ML

Get things working with numpy 2.4 and pandas 3.0 (#9072)

2026-02-04 12:06:21 +01:00

Numerics

some optimizations of AlignPoints() (#8987)

2025-12-03 16:59:11 +01:00

PgSQL/rdkit

Move some fields and methods from AtomPDBResidueInfo to base class (#8863)

2026-02-04 12:13:33 +01:00

Query

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

RDBoost

Change extern types to static consts (#8765)

2025-11-07 05:15:22 +01:00

RDGeneral

Store CIP-ranked anchors after CIP labeling. (#9056)

2026-01-29 18:23:44 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

CMakeLists.txt

set up performance benchmarks (#8865)

2025-10-18 08:07:49 +02:00

notes.txt

Unset executable flag

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