Greg Landrum f4012abbcd Small cleanups of the MMFF94 code (#8593) ...

* progress, passes tests, needs more optimization

* passes tests

* minor

* cleanup
set diagonal elements of matrix

* replace numeric consts with enum

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>

2025-06-24 08:07:51 +02:00

..

Catalogs

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

ChemicalFeatures

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

cmake

rdkit-targets.cmake now uses cmake package names for external libraries instead of absolute paths (#8552)

2025-05-24 07:27:03 +02:00

DataManip

One final round of mem errors (#7943)

2024-10-29 06:46:43 +01:00

DataStructs

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

Demos

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

DistGeom

DistViolationContribs optimization (#8208)

2025-01-30 04:58:53 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

remove no-op macros and dead code (pt 2) (#8035)

2025-01-11 14:10:00 +01:00

ForceField

Small cleanups of the MMFF94 code (#8593)

2025-06-24 08:07:51 +02:00

Fuzz

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Geometry

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

GraphMol

Small cleanups of the MMFF94 code (#8593)

2025-06-24 08:07:51 +02:00

JavaWrappers

Atoms bonded to metal atoms should always have their H counts explicit in SMILES (#8318)

2025-03-29 07:26:03 +01:00

MinimalLib

replace incorrect Freetype cmake flags with correct ones (#8543)

2025-05-25 14:55:55 +02:00

ML

... and more mem errors fixed (#7924)

2024-10-25 07:01:34 +02:00

Numerics

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

PgSQL/rdkit

Make Cartridge @= operator coordinate agnostic (#8488)

2025-05-01 05:21:08 +02:00

Query

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

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

RDBoost

style: apply modernize-use-override (#8137)

2025-04-25 12:24:58 +02:00

RDGeneral

Fixes #8284 (#8556)

2025-06-06 14:09:57 +02:00

RDStreams

cmake cleanup (#6814)

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

SimDivPickers

Fix buffer size in pickersCLI.cpp (#8282)

2025-02-21 06:04:15 +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