Brian Kelley c5f1a9d1f1 Don't silently ignore missing or extra atoms/bonds in copyMolSubset (#9089) ...

* Don't silent ignore missing atoms (and replace them with atom #0) in copymolsubet

* Fail if explicitly set atoms/bonds are not present

* Add tests

* Simplify optimization (copy whole molecule) add test for no bonds

2026-02-26 16:51:33 +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

Fixes #9033 (#9036)

2026-01-30 05:00:05 +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

Don't silently ignore missing or extra atoms/bonds in copyMolSubset (#9089)

2026-02-26 16:51:33 +01:00

JavaWrappers

Add extract mol fragment api (#8811)

2025-12-30 07:07:50 +01:00

MinimalLib

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

2025-12-30 07:20:10 +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

Set explicit COST=100 for SQL functions as suggested in #8711 (#8784)

2025-09-23 06:15:34 +02:00

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

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

2026-01-30 05:12:46 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +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