Paolo Tosco 08cc96336c Enable chemist-friendly depiction of R-groups (#6866) ...

* - added a convenience function to relabel R-groups in a chemist-friendly fashion
- exposed functionality to MinimalLib through a JSON option at molecule creation time
- added relevant unit tests

* changes in response to review

* added missing library

* fixed Python test

---------

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

2023-11-11 07:16:54 +01:00

..

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

Enable chemist-friendly depiction of R-groups (#6866)

2023-11-11 07:16:54 +01:00

JavaWrappers

cmake cleanup (#6814)

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

MinimalLib

Enable chemist-friendly depiction of R-groups (#6866)

2023-11-11 07:16:54 +01:00

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

cmake cleanup (#6814)

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

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

cmake cleanup (#6814)

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

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