Greg Landrum 63c7e85046 Update CI, remove some warnings (#6882) ...

* ci updates

* forgotten update

* inch by inch

* remove unused variable

* try a gcc bump

* get rid of a bunch of unused-but-set errors in clang16

* be more selective

* disable a test in an obsolete module which is mysteriously failing

2023-11-09 13:14:00 -05:00

..

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

Switch over to using pytest to run the python tests (#5916)

2023-11-03 14:39:24 +01:00

DataManip

Reformat Python code for 2023.03 release (#6294)

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

DataStructs

switch from boost::any to std::any (#6662)

2023-08-25 17:55:33 +02:00

Demos

switch from boost::any to std::any (#6662)

2023-08-25 17:55:33 +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

Fix some build warnings (#6618)

2023-08-11 06:04:55 +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

Update CI, remove some warnings (#6882)

2023-11-09 13:14:00 -05:00

JavaWrappers

support generalized substructure search in the SubstructLibrary (#6835)

2023-11-01 14:55:28 -04:00

MinimalLib

Implement MinimalLib get_mcs() version that returns JSON (#6812)

2023-10-22 05:22:14 +02:00

ML

refactor(python): replace deprecated unittest methods (#6304)

2023-07-14 07:51:15 +02:00

Numerics

extract continuous lines from the conrec code (#6676)

2023-09-15 09:00:26 +02:00

PgSQL/rdkit

make sure bond attachpt info is pickled (#6698)

2023-09-07 12:21:36 +02:00

Query

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

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

RDBoost

Fix some build warnings (#6618)

2023-08-11 06:04:55 +02:00

RDGeneral

Fixes for canonicalization, and stereochemistry (#6743)

2023-11-06 07:40:23 +01:00

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