Paolo Tosco 30d57ebcaa Implement MinimalLib get_mcs() version that returns JSON (#6812) ...

* - added StoreAll to parseMCSParametersJSON()
- added get_mcs() to MinimalLib which returns results as JSON
- added tests for get_mcs()

* added test

* changes in response to review

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>

2023-10-22 05:22:14 +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

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

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

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

JavaWrappers

Exclude MCSParametersInternal from SWIG (#6808)

2023-10-17 18:29:46 +02:00

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

Fail CI builds on compiler warnings + some fixes (#6675)

2023-09-02 04:38:45 +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