Kevin Boyd 0166c4aefc Fix bug in inversion term for UFF, add finite difference checker. (#9228) ...

* Fix copyright

* Address review comments

Removed finite diff from RDKit headers

Used explicit coordinates

2026-04-30 14:20:51 +02:00

..

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

Hide data representation inside RDKit::Dict (#9113)

2026-03-20 06:58:36 +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

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-30 14:20:51 +02:00

Fuzz

Refactor iostreams includes (#8846)

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

Geometry

Support double* in Transform3D::TransformPoint (#9176)

2026-03-19 09:34:22 +01:00

GraphMol

Cleanup/get atoms and bonds (#9243)

2026-04-30 14:20:28 +02:00

JavaWrappers

Hide data representation inside RDKit::Dict (#9113)

2026-03-20 06:58:36 +01:00

MinimalLib

- implement #9194 (#9197)

2026-03-26 05:00:42 +01:00

ML

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

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

Numerics

Add explicit operator= and copy c'tors. (#9133)

2026-03-01 07:18:20 +01:00

PgSQL/rdkit

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

2026-02-09 12:10:50 +01:00

Query

switch the Query infrastructure to use std::function instead of function pointers (#9169)

2026-03-14 05:57:02 +01:00

RDBoost

Add RDLog::CaptureErrorLog for capturing error log messages (#9138)

2026-03-13 06:09:43 +01:00

RDGeneral

Hide data representation inside RDKit::Dict (#9113)

2026-03-20 06:58:36 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

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

2026-02-09 12:10:50 +01:00

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