Paolo Tosco 23ffd85f60 - fix #8481 (#8808) ...

- implement get_v2Kmolblock() in MinimalLib
- add the possibility to specify the MDL version preference as a get_molblock() forceMDLVersion JSON parameter, which is ignored by get_v3Kmolblock() and get_v2Kmolblock()
- changes in response to review

Co-authored-by: ptosco <paolo.tosco@novartis.com>

2025-09-29 17:33:02 +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

Stop External/rapidjson-1.1.0 and Code/RDGeneral going to ${CMAKE_SOURCE_DIR} (#8810)

2025-09-25 14:05:35 +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

ScsrHbondMrvError (#8646)

2025-09-29 17:30:50 +02:00

JavaWrappers

ScsrHbondMrvError (#8646)

2025-09-29 17:30:50 +02:00

MinimalLib

- fix #8481 (#8808)

2025-09-29 17:33:02 +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

Trim spaces from RDProp strings to simulate reading from SDFiles (#8760)

2025-09-26 06:14:23 +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