David Cosgrove 4c3a8ccfd0 Shape overlay initial start aligned to principal axes (#8999) ...

* Add MolTransforms library.

* Transform to inertial frame of reference before overlay.

* Vital fix of typo in comment.

* Tidy up debugging cruft.

* Comment in CMakeLists.txt.

* Fix python wrappers.

* Extra tidy.

* Response to review.

* Tidy includes.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2025-12-30 07:22:25 +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

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +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

Shape overlay initial start aligned to principal axes (#8999)

2025-12-30 07:22:25 +01:00

GraphMol

A bunch of modernization of the ShapeHelpers code (#8954)

2025-12-30 07:21:28 +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

Refactor iostreams includes (#8846)

2025-10-31 13:42:16 +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

added new attributes for scsr template as per BIOVIA doc 2023 (#8911)

2025-11-27 17:15:54 +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