David Cosgrove 1ddf5846d7 Move creation of 2D coords to before markUnspecifiedStereoAsUnknown. (#8179) ...

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

2025-01-30 06:09:19 +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

Add Molecular Interaction Fields (#7993)

2024-12-19 09:54:52 +01:00

Demos

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

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

DistGeom

some optimizations of triangle smoothing (#8190)

2025-01-30 05:54:56 +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

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

2024-11-28 07:27:45 +01:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

Add Molecular Interaction Fields (#7993)

2024-12-19 09:54:52 +01:00

GraphMol

Move creation of 2D coords to before markUnspecifiedStereoAsUnknown. (#8179)

2025-01-30 06:09:19 +01:00

JavaWrappers

some cmake cleanups (#8171)

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

MinimalLib

- str_to_c() should initialize len to 0 even if memory allocation fails (#8112)

2024-12-20 08:44:56 +01:00

ML

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

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

Numerics

some optimizations of triangle smoothing (#8190)

2025-01-30 05:54:56 +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

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

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

RDGeneral

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-30 06:08:48 +01:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

fix: apply modernize-use-nullptr (#8134)

2025-01-30 05:50:36 +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