Paolo Tosco 10c4f452ab - in adjustQueryProperties, avoid dynamic allocation of query atom/bond as it is unnecessary (#6361) ...

- expose ADJUST_IGNOREMAPPED to Python

Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>

2023-05-13 06:42:26 +02:00

..

Catalogs

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

ChemicalFeatures

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

cmake

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

DataManip

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

DataStructs

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

Demos

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

DistGeom

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

doxygen

update doxygen files and add new logo without text

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

Features

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

ForceField

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

GraphMol

- in adjustQueryProperties, avoid dynamic allocation of query atom/bond as it is unnecessary (#6361)

2023-05-13 06:42:26 +02:00

JavaWrappers

Fix swig memory leak (#6346)

2023-05-10 06:16:35 +02:00

MinimalLib

- when allowRGroups and allowOptionalAttachments are true, bonds connecting R groups to the scaffold should match single or aromatic (#6306)

2023-05-13 05:54:15 +02:00

ML

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

Numerics

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

PgSQL/rdkit

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

Query

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

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

RDBoost

Support Python 3.11 (#5994)

2023-01-24 18:16:26 +01:00

RDGeneral

Added cstdint include (#6338)

2023-05-10 05:58:54 +02:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

SimDivPickers

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +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