Paolo Tosco 739b417dfe Enable additional parameters in prepareAndDrawMolecule() and expose them to CFFI/MinimalLib (#5731) ...

* - extend prepareAndDrawMolecule() with missing optional parameters already supported by prepareMolForDrawing()
- enable useMolBlockWedging, wedgeBonds, addChiralHs, forceCoords, wavyBonds in CFFI/MinimalLib
- add relevant CFFI and JS unit tests

* Replace AllProps with a smaller subset

* make sure we pickle properties Python-side

* changes in response to review

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

2022-11-08 11:50:09 +01:00

..

Catalogs

small changes to get the RDKit to build with C++20 (#5581)

2022-09-21 16:36:24 +02:00

ChemicalFeatures

Run clang-format against cpp (#4358)

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

cmake

Fix invocation of pytest (#5703)

2022-10-28 12:54:24 +02:00

DataManip

Run clang-format against cpp (#4358)

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

DataStructs

Fixes #5677 (#5714)

2022-11-04 06:19:08 +01:00

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

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

fix doxygen comments (#5254)

2022-07-11 13:55:35 +02:00

GraphMol

Enable additional parameters in prepareAndDrawMolecule() and expose them to CFFI/MinimalLib (#5731)

2022-11-08 11:50:09 +01:00

JavaWrappers

- expose two useful functions from SubtructUtils to SWIG wrappers (getMostSubstitutedCoreMatch, sortMatchesByDegreeOfCoreSubstitution) (#5666)

2022-10-19 17:42:04 +02:00

MinimalLib

Enable additional parameters in prepareAndDrawMolecule() and expose them to CFFI/MinimalLib (#5731)

2022-11-08 11:50:09 +01:00

ML

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

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

Numerics

fix doxygen comments (#5254)

2022-07-11 13:55:35 +02:00

PgSQL/rdkit

Compile clang bytecode with -std=c++17 (#5685) (#5708)

2022-10-31 04:33:17 +01:00

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

stop building catch_main when tests are disabled (#5697)

2022-11-03 16:32:46 +01:00

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