Nikitas Rontsis f20b83bc64 Conformer embedding timeout (#8110) ...

* Conformer embedding timeout

* Add README for patching

* Don't raise Exception but set EmbedFailureCauses on timeout.

* Fix

* Remove wrongly added README

* Debug segfault

* Improve logging of failures

* Fix pointer reference

* Don't use optional

2025-01-13 10:08:25 +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

Some cmake cleanup work (#7720)

2024-08-16 17:11:31 +02:00

DataManip

One final round of mem errors (#7943)

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

DataStructs

Add Molecular Interaction Fields (#7993)

2024-12-14 17:08:43 +01:00

Demos

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

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

DistGeom

Fix leaks in MIF wrappers (#8143)

2025-01-09 07:30:20 +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

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

2024-11-19 04:33:22 +01:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

Add Molecular Interaction Fields (#7993)

2024-12-14 17:08:43 +01:00

GraphMol

Conformer embedding timeout (#8110)

2025-01-13 10:08:25 +01:00

JavaWrappers

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

2025-01-09 07:56:10 +01:00

MinimalLib

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

2024-12-19 06:04:00 +01:00

ML

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

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

Numerics

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

2024-11-19 04:33:22 +01:00

PgSQL/rdkit

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

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

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

RDGeneral

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

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

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

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

2025-01-09 07:56:10 +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