PatrickPenner aaa06faa0f Custom decimal precision (#7229) ...

* MolToMolBlock V3000 double precision coordinates

- Added MolWriteParams
- Added python interfaces with MolWriteParams
- Added double precision test

* Added params interface for file writing functions

* First comments

- read precision from stream and reset
- MolWriteParams renamed to MolWriterParams

* MolToMrv and MolToXYZ precision interface extension

- extend the mol to marvin and mol to XYZ functions with coordinate precision
- propogate to python interface
- harmonized documentation occasionally

* Implement review

2024-03-17 06:03:03 +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

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

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

Custom decimal precision (#7229)

2024-03-17 06:03:03 +01:00

JavaWrappers

Add some ExplicitBitVect operations to Swig (#7204)

2024-03-03 05:55:37 +01:00

MinimalLib

feat(minilib): expose the options parameter in get_inchi (#7240)

2024-03-16 06:05:44 +01:00

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

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

Compatibility with pathlib.Path (#7100)

2024-01-30 04:42:49 +01:00

RDGeneral

make _NonExplicit3DChirality a public property (#7258)

2024-03-16 06:25:22 +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