Rachel Walker 7d02ac82fd Add RascalMCES option to require complete RingInfo rings (#8305) ...

* Attempt at completeRingsOnly in mces

* changed option name and added a test

* code review

* check aromaticity and bond type matches before checking ring equivalencies

* update if statement

* typo

2025-03-21 13:54:10 +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

bump to InChI 1.07.3 (#8300)

2025-02-26 15:23:19 +01:00

DataManip

One final round of mem errors (#7943)

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

DataStructs

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

Demos

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

DistGeom

DistViolationContribs optimization (#8208)

2025-01-30 04:58:53 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

remove no-op macros and dead code (pt 2) (#8035)

2025-01-11 14:10:00 +01:00

ForceField

Fixes Github #7901 (#8264)

2025-02-13 12:46:56 +01:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

GraphMol

Add RascalMCES option to require complete RingInfo rings (#8305)

2025-03-21 13:54:10 +01:00

JavaWrappers

Fix memory leaks (#8298)

2025-02-25 16:58:19 +01:00

MinimalLib

try adding a CI job to build the minimallib docker image (#8290)

2025-02-21 09:44:31 +01:00

ML

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

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

Numerics

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

PgSQL/rdkit

cartridge: expose sanitize options to mol_from_ctab (#8326)

2025-03-11 06:14:44 +01:00

Query

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

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

RDBoost

export the targets with a python dependency to a different config file (#7914)

2025-02-19 05:53:30 +01:00

RDGeneral

Implements #8222 adds react_idx (index of reactant) to product atoms (#8231)

2025-02-06 17:07:55 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

Fix buffer size in pickersCLI.cpp (#8282)

2025-02-21 06:04:15 +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