Greg Landrum 436ecbebac Allow Hs to be ignored in the RMSD alignment functions (#8976) ...

* first pass at allowing Hs to be ignored in getBestRMS()

* add support in getAllConformersBestRMS()

* do getBestAlignmentTransform()

* cleanup, error checking, and a fix

* this is more painful than it seems like it should be

* add python wrappers and tests

* response to review

2025-12-04 18:37:59 +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

Refactor iostreams includes (#8846)

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

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

make Point2D and Point3D constexpr (#8882)

2025-10-23 10:57:33 +02:00

GraphMol

Allow Hs to be ignored in the RMSD alignment functions (#8976)

2025-12-04 18:37:59 +01:00

JavaWrappers

Use std::string_view for property keys (#8844)

2025-10-09 16:14:48 +02:00

MinimalLib

Switch from using RapidJSON to Boost::JSON for MolInterchange (#8859)

2025-11-11 11:54:44 +01:00

ML

Refactor iostreams includes (#8846)

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

Numerics

some optimizations of AlignPoints() (#8987)

2025-12-03 16:59:11 +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)

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

RDBoost

Change extern types to static consts (#8765)

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

RDGeneral

Change extern types to static consts (#8765)

2025-11-07 05:15:22 +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