Brian Kelley b417465e93 Adds MolToCDXMLBlock to FileParsers (#9291) ...

* Adds MolToCDXMLBlock to FileParsers

* Simplified code, removed warning

* Fix C# wrapper for MolToCDX

* Add C# test, fix cscode in swig

* Fix typo in tests

* Set default format to CDXML for MolToCDXML

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Add CDXML writer smoke tests

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2026-05-29 05:36:35 +02:00

..

Bench

add more benchmarking (#8878)

2025-11-27 14:25:57 +01:00

Catalogs

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

ChemicalFeatures

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

cmake

Stop External/rapidjson-1.1.0 and Code/RDGeneral going to ${CMAKE_SOURCE_DIR} (#8810)

2025-09-25 14:05:35 +02:00

DataManip

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

DataStructs

Docs: fix CosineSimilarity formula and clarify similarity metric names in BitOps.h (#9264)

2026-05-06 17:12:53 +02:00

Demos

Refactor to stop using iterator definitions in types.h (#9275)

2026-05-21 19:19:38 +02:00

DistGeom

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

ForceField

Add Getter functions to MMFF property python interface (#9254)

2026-04-30 17:06:31 +02:00

Fuzz

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

Geometry

Support double* in Transform3D::TransformPoint (#9176)

2026-03-19 09:34:22 +01:00

GraphMol

Adds MolToCDXMLBlock to FileParsers (#9291)

2026-05-29 05:36:35 +02:00

JavaWrappers

Adds MolToCDXMLBlock to FileParsers (#9291)

2026-05-29 05:36:35 +02:00

MinimalLib

Fixes #9231: improve escaping values in CXSMILES (#9273)

2026-05-17 11:51:14 -04:00

ML

Refactor to stop using iterator definitions in types.h (#9275)

2026-05-21 19:19:38 +02:00

Numerics

Fix BFGS gradient-convergence denominator for negative energies (#9298)

2026-05-28 13:14:59 +02:00

PgSQL/rdkit

PgSQL: preserve toolchain LDFLAGS on macOS (#9285)

2026-05-16 07:00:01 +02:00

Query

switch the Query infrastructure to use std::function instead of function pointers (#9169)

2026-03-14 05:57:02 +01:00

RDBoost

Add RDLog::CaptureErrorLog for capturing error log messages (#9138)

2026-03-13 06:09:43 +01:00

RDGeneral

Refactor to stop using iterator definitions in types.h (#9275)

2026-05-21 19:19:38 +02:00

RDStreams

cmake cleanup (#6814)

2023-11-10 15:32:54 +01:00

SimDivPickers

Refactor to stop using iterator definitions in types.h (#9275)

2026-05-21 19:19:38 +02:00

CMakeLists.txt

set up performance benchmarks (#8865)

2025-10-18 08:07:49 +02:00

notes.txt

Unset executable flag

2019-10-10 20:18:43 +09:00