MarioAndWario 9ca7a2e00d Sanitize number of radical electrons in case of invalid value assigned by CXSMILES (#6842) ...

* Sanitize number of radical electrons in case of invalid value assigned by CXSMILES (#6370)

* static_cast<int> for integer comparison

* Add unittests for 0 explicit hydrogens

* Fix unittests of radical count in fileParsersTest1

* Fix testMolWriter

* Fix testMrvToMol

* Address Greg's comments

2024-01-23 06:21:26 +01:00

..

Catalogs

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

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

ChemicalFeatures

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

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

cmake

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

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

DataManip

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

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

DataStructs

- enable building stubs in both in-tree and out-of-tree builds (#6980)

2023-12-13 04:49:34 +01:00

Demos

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

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

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

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

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

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

Sanitize number of radical electrons in case of invalid value assigned by CXSMILES (#6842)

2024-01-23 06:21:26 +01:00

JavaWrappers

Update C# exception handling (#7081)

2024-01-23 06:11:36 +01:00

MinimalLib

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

ML

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

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

Numerics

switch to catch2 v3 (#6898)

2023-11-15 06:45:42 +01:00

PgSQL/rdkit

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

Query

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

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

RDBoost

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

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

RDGeneral

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

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