Brian Kelley 553424d6b6 Revert "Create a function to extract some specified atoms from a ROMol as a new ROMol by creating new graph (#8742) (#8743)" (#8814) ...

This reverts commit 040bdb61c7.

During testing of using this as a replacement for portions of
getTheFrags in getMolFrags, several issues came up regarding
how copies should actually work in practice.  These are being
corrected in a new pr:  https://github.com/rdkit/rdkit/pull/8811

Co-authored-by: Brian Kelley <bkelley@glysade.com>

2025-09-25 10:54:36 +02:00

..

Catalogs

Run clang-format across everything (#7849)

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

ChemicalFeatures

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

cmake

rdkit-targets.cmake now uses cmake package names for external libraries instead of absolute paths (#8552)

2025-05-24 07:27:03 +02:00

DataManip

One final round of mem errors (#7943)

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

DataStructs

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

Demos

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

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

DistGeom

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

doxygen

update doxygen files and add new logo without text

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

Features

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

ForceField

Fix grad scaling (#8791)

2025-09-21 18:19:50 +02:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

GraphMol

Revert "Create a function to extract some specified atoms from a ROMol as a new ROMol by creating new graph (#8742) (#8743)" (#8814)

2025-09-25 10:54:36 +02:00

JavaWrappers

Fix non matching if(x) end(x) statement (#8769)

2025-09-12 11:08:16 -04:00

MinimalLib

- move MolDrawOptions JSON parsing code to a separate compilation unit (#8783)

2025-09-23 09:27:13 +02:00

ML

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

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

Numerics

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

PgSQL/rdkit

Set explicit COST=100 for SQL functions as suggested in #8711 (#8784)

2025-09-23 06:15:34 +02:00

Query

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

RDBoost

style: apply modernize-use-override (#8137)

2025-04-25 12:24:58 +02:00

RDGeneral

Avoid code duplication through a templated function and improve JSON parsing of Boolean flags (#8773)

2025-09-16 16:29:04 +02:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

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