Lauriane Jacot-Descombes 2a7197e9ce Add valence 1 as possible option for sulfur (#9120) ...

* Add valence 1 as possible option for sulfur

* Add test for DetermineBonds on thiolates

2026-02-26 17:20:56 +01:00

..

Bench

add more benchmarking (#8878)

2025-11-27 17:38:24 +01:00

Catalogs

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +01:00

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)

2025-10-31 13:42:16 +01:00

DataStructs

style: apply readability-braces-around-statements (#8136)

2026-02-26 16:52:56 +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)

2025-10-31 13:42:16 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +01:00

ForceField

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +01:00

Fuzz

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +01:00

Geometry

Transform::SetRotationFromQuaternion takes const. (#9063)

2026-01-30 05:04:11 +01:00

GraphMol

Add valence 1 as possible option for sulfur (#9120)

2026-02-26 17:20:56 +01:00

JavaWrappers

style: apply readability-braces-around-statements (#8136)

2026-02-26 16:52:56 +01:00

MinimalLib

swap zlib download to use github (#9123)

2026-02-26 17:20:23 +01:00

ML

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

2026-02-26 16:50:40 +01:00

Numerics

some optimizations of AlignPoints() (#8987)

2025-12-30 07:06:04 +01:00

PgSQL/rdkit

style: apply readability-braces-around-statements (#8136)

2026-02-26 16:52:56 +01:00

Query

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +01:00

RDBoost

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +01:00

RDGeneral

style: apply readability-braces-around-statements (#8136)

2026-02-26 16:52:56 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

style: apply readability-braces-around-statements (#8136)

2026-02-26 16:52:56 +01:00

CMakeLists.txt

set up performance benchmarks (#8865)

2025-10-31 13:47:18 +01:00

notes.txt

Unset executable flag

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