David Cosgrove 3dcb6bebd0 Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258) ...

* Initial results sort the wrong way round on number of atoms and bonds.

* Improve sort for singleLargestFrag.

* Response to review - don't sort the fragment sets twice when opts.singleLargestFrag is true.

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

2025-02-27 13:21:38 +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 the inchi version to 1.07.2 (#8176)

2025-01-30 05:54:23 +01:00

DataManip

One final round of mem errors (#7943)

2024-11-28 07:13:18 +01:00

DataStructs

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

2025-01-30 06:28:59 +01:00

Demos

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

2025-01-30 06:28:59 +01:00

DistGeom

DistViolationContribs optimization (#8208)

2025-01-30 06:33:38 +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)

2025-01-30 05:51:09 +01:00

ForceField

Fixes Github #7901 (#8264)

2025-02-27 13:14:11 +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)

2025-01-30 06:28:59 +01:00

GraphMol

Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258)

2025-02-27 13:21:38 +01:00

JavaWrappers

some cmake cleanups (#8171)

2025-01-30 05:53:16 +01:00

MinimalLib

revert default to JavaScript-based exceptions (#8270)

2025-02-27 13:20:03 +01:00

ML

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

2024-11-28 07:12:25 +01:00

Numerics

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

2025-01-30 06:28:59 +01:00

PgSQL/rdkit

bump the inchi version to 1.07.2 (#8176)

2025-01-30 05:54:23 +01:00

Query

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

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

RDBoost

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

2025-01-30 06:28:59 +01:00

RDGeneral

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

2025-02-27 13:12:24 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

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

2025-01-30 06:28:59 +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