David Cosgrove 6db3f982cb Allow fragments of aromatic rings to match in RascalMCES (#8088) ...

* Allow fragments of aromatic rings to match.

* Use existing code for checking bond is in ring.

---------

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

2024-12-13 07:20:24 +01:00

..

Catalogs

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

ChemicalFeatures

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

cmake

Some cmake cleanup work (#7720)

2024-08-16 17:11:31 +02:00

DataManip

One final round of mem errors (#7943)

2024-10-29 06:46:43 +01:00

DataStructs

Fix some minor issues reported by ubsan and the compiler (#8015)

2024-11-20 09:09:22 +01:00

Demos

remove no-op macros and dead code (pt 1) (#8012)

2024-11-19 04:31:56 +01:00

DistGeom

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

doxygen

update doxygen files and add new logo without text

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

Features

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

ForceField

Throw when attempting to normalize a Zero RDGeom::Point (#8008)

2024-11-19 04:33:22 +01:00

Fuzz

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Geometry

Throw when attempting to normalize a Zero RDGeom::Point (#8008)

2024-11-19 04:33:22 +01:00

GraphMol

Allow fragments of aromatic rings to match in RascalMCES (#8088)

2024-12-13 07:20:24 +01:00

JavaWrappers

fix #8019 (#8020)

2024-11-20 09:09:56 +01:00

MinimalLib

Make sure that loggers can be enabled, disabled, captured and tee'd from MinimalLib (#7962)

2024-12-12 13:44:33 +01:00

ML

... and more mem errors fixed (#7924)

2024-10-25 07:01:34 +02:00

Numerics

Throw when attempting to normalize a Zero RDGeom::Point (#8008)

2024-11-19 04:33:22 +01:00

PgSQL/rdkit

Use .dylib on macOS for PostgreSQL 16+ (#7869)

2024-11-01 06:18:02 +01:00

Query

clang-tidy: readability-simplify-boolean-expr (#4639)

2022-03-17 13:50:50 +01:00

RDBoost

... and more mem errors fixed (#7924)

2024-10-25 07:01:34 +02:00

RDGeneral

Fix some minor issues reported by ubsan and the compiler (#8015)

2024-11-20 09:09:22 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

One final round of mem errors (#7943)

2024-10-29 06:46:43 +01:00

CMakeLists.txt

MinimalLib: add CFFI interface (#4018)

2021-04-15 21:33:52 +02:00

notes.txt

Unset executable flag

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