David Cosgrove 4352b38574 Add draw option to force use of wedge information in MolBlock if pres… (#5417) ...

* Add draw option to force use of wedge information in MolBlock if present.

* Add check_file_hash.

* Move reapplyMolBlockWedging to MolFileStereochem and test case.
Expose to Python as ReapplyMolBlockWedging.

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

2022-07-11 13:52:58 +02:00

..

Catalogs

Run clang-format against cpp (#4358)

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

ChemicalFeatures

Run clang-format against cpp (#4358)

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

cmake

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

DataManip

Run clang-format against cpp (#4358)

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

DataStructs

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

Demos

Run clang-format against cpp (#4358)

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

DistGeom

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +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

fixes #5252 (#5271)

2022-05-08 09:34:02 +02:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

GraphMol

Add draw option to force use of wedge information in MolBlock if pres… (#5417)

2022-07-11 13:52:58 +02:00

JavaWrappers

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

MinimalLib

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

ML

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00

Numerics

Initial support for non-tetrahedral stereochemistry (#5084)

2022-05-20 09:07:16 +02:00

PgSQL/rdkit

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

Query

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

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

RDBoost

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

RDGeneral

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

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

SimDivPickers

Fixes #5210 (#5408)

2022-07-11 11:20:03 +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