David Cosgrove df3403f767 Allow atom map numbers to be ignored when generating canonical SMILES (#7732) ...

* Add option to ignore atom map numbers when generating canonical SMILES.

* Remove blank line.

* Improve docs.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2024-08-23 17:15:31 +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

Some cmake cleanup work (#7720)

2024-08-16 17:11:31 +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

Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)

2024-08-21 16:06:29 +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

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

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

Allow atom map numbers to be ignored when generating canonical SMILES (#7732)

2024-08-23 17:15:31 +02:00

JavaWrappers

Extend RDKit::MolStandardize with a validation and standardization Pipeline (#7582)

2024-07-30 17:09:16 +02:00

MinimalLib

JSMol, where the underlying RWMol is stored as a unique_ptr, is now complemented by JSMolShared, where the underlying RWMol is stored as ROMOL_SPTR; both classes inherit from JSMolBase (#7744)

2024-08-23 13:49:00 +02:00

ML

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

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

Numerics

doc: fix -Wdocumentation-html (#7721)

2024-08-16 08:12:42 +02:00

PgSQL/rdkit

fix RDKitEquals strategy of gmol_consistent and greaction_consistent (#7695)

2024-08-13 15:39:06 +02:00

Query

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

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

RDBoost

Fix some missing headers when doing "make install" (#7667)

2024-07-25 11:07:03 -04:00

RDGeneral

doc: fix -Wdocumentation-html (#7721)

2024-08-16 08:12:42 +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