Greg Landrum ea6fbeec30 add MolToV2KMolBlock() (#7511) ...

* add MolToV2KMolBlock()

small refactoring in the mol block writing

* throw an exception for more than 999 atoms, bonds, or SGroups
update docs for that

changes in response to review

2024-06-13 09:43:59 +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 Clang-specific build instructions skip some clang compilers on mac #6941 (#6942)

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

DataManip

Cleaner forloops, deleting of empty header file (#7320)

2024-04-07 05:41:29 +02:00

DataStructs

Cleanup of Code/DataStructs (#7365)

2024-04-21 06:41:52 +02:00

Demos

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

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

DistGeom

Fixes #7181 (#7206)

2024-03-12 04:47:22 +01:00

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

a couple of additional cleanups (#7432)

2024-05-13 06:07:45 +02:00

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

add MolToV2KMolBlock() (#7511)

2024-06-13 09:43:59 +02:00

JavaWrappers

Expose the property pickle options to SWIG (#7448)

2024-05-24 07:37:06 +02:00

MinimalLib

Update MinimalLib for Function Exposure: runReactants (#7210)

2024-05-09 19:30:49 +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

extend mol_to_smiles mol_to_cxsmiles to support optional non-isomeric output (#7395)

2024-04-29 09:24:43 +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

Include header for boost::numeric_cast (#7389)

2024-04-28 06:19:42 +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