Ricardo Rodriguez bd49c8ae81 Fix parsing RBCNT from mol files, and add exporting it (#7638) ...

* write RBCNT

* Fix RBCNT allowed values

* add a test

2024-07-25 04:54:46 +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

Update CMake modules for finding flex and bison(#7590) (#7591)

2024-07-10 05:56:07 +02:00

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

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -04:00

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

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -04:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

Geometry (#7433)

2024-07-08 15:29:14 +02:00

GraphMol

Fix parsing RBCNT from mol files, and add exporting it (#7638)

2024-07-25 04:54:46 +02:00

JavaWrappers

Switch to isoelectronic valence model (#7491)

2024-06-25 15:38:49 +02:00

MinimalLib

- fix misformatted molblock and make sure unit test is actually executed (#7647)

2024-07-23 08:37:44 +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

Revert "Update rdkit_gist.c fixes #7493 (#7547)" (#7653)

2024-07-23 12:32:25 +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

Fix parsing RBCNT from mol files, and add exporting it (#7638)

2024-07-25 04:54:46 +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