Paolo Tosco 50aea5cf62 Fix issues arising from useMolBlockWedging and the new atropisomer kekulization code (#7540) ...

* - When depictions are made using the useMolBlockWedging flag, make sure that kekulization is done after original wedging has been applied to reduce the odds that bond wedges are placed on double bonds
- Refactored MinimalLib code to avoid code duplication
- get_molblock() should reapplyMolBlockWedging on a copy of the passed molecule rather than on the original
- Added unit tests

* Update Code/MinimalLib/jswrapper.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2024-06-20 19:32:41 +02:00

..

Catalogs

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

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

ChemicalFeatures

Cleaner forloops, deleting of empty header file (#7320)

2024-04-07 05:41:29 +02:00

cmake

Some Clang-specific build instructions skip some clang compilers on mac #6941 (#6942)

2023-11-29 17:25:36 +01:00

DataManip

Cleaner forloops, deleting of empty header file (#7320)

2024-04-07 05:41:29 +02:00

DataStructs

Fixes github #7533 (#7539)

2024-06-20 09:27:27 +02:00

Demos

Remove boost::regex support #6817 (#6913)

2023-11-21 07:58:29 +01:00

DistGeom

Fixes #7181 (#7206)

2024-03-12 04:47:22 +01:00

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

a couple of additional cleanups (#7432)

2024-05-13 06:07:45 +02:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

GraphMol

Fix issues arising from useMolBlockWedging and the new atropisomer kekulization code (#7540)

2024-06-20 19:32:41 +02:00

JavaWrappers

Expose the property pickle options to SWIG (#7448)

2024-05-24 07:37:06 +02:00

MinimalLib

Fix issues arising from useMolBlockWedging and the new atropisomer kekulization code (#7540)

2024-06-20 19:32:41 +02:00

ML

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

Numerics

fixes #7083 (#7084)

2024-01-23 13:17:30 +01:00

PgSQL/rdkit

extend mol_to_smiles mol_to_cxsmiles to support optional non-isomeric output (#7395)

2024-04-29 09:24:43 +02:00

Query

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

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

RDBoost

Compatibility with pathlib.Path (#7100)

2024-01-30 04:42:49 +01:00

RDGeneral

Include header for boost::numeric_cast (#7389)

2024-04-28 06:19:42 +02:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

fix check (#7002)

2023-12-22 05:02:38 +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