Martin Larralde 20a0759590 Fix computation of distance betwen MHFP fingerprints (#5920) ...

* Update `testMHFP.py` to check distance to self is zero

* Fix `MHFPEncoder::Distance` to compute a distance instead of a similarity

* Fix distance used for testing `MHFPEncoder::Distance` in `testMHFP.py`

* Fix expected distance values in `testMHFPFingerprint.cpp`

* Fix undeclared variable in `testMHFP.py`

* Fix C++ documentation of `MHFPEncoder::Distance` to mention Hamming instead of Jaccard distance

2023-01-24 05:38:51 +01:00

..

Catalogs

small changes to get the RDKit to build with C++20 (#5581)

2022-09-21 16:36:24 +02:00

ChemicalFeatures

Run clang-format against cpp (#4358)

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

cmake

Fix invocation of pytest (#5703)

2022-10-28 12:54:24 +02:00

DataManip

Run clang-format against cpp (#4358)

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

DataStructs

swap boost::tuple to std::tuple (#5851)

2022-12-16 16:01:19 +01:00

Demos

Run clang-format against cpp (#4358)

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

DistGeom

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +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

swap boost::tuple to std::tuple (#5851)

2022-12-16 16:01:19 +01:00

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

fix doxygen comments (#5254)

2022-07-11 13:55:35 +02:00

GraphMol

Fix computation of distance betwen MHFP fingerprints (#5920)

2023-01-24 05:38:51 +01:00

JavaWrappers

Refactor RGD moving function implementations from header to source files (#5958)

2023-01-20 15:01:45 +01:00

MinimalLib

Molblock wedging improvements (#5981)

2023-01-24 05:17:59 +01:00

ML

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00

Numerics

fix doxygen comments (#5254)

2022-07-11 13:55:35 +02:00

PgSQL/rdkit

Fixes #5734 (#5875)

2023-01-19 09:49:55 +01:00

Query

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

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

RDBoost

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

RDGeneral

Molblock wedging improvements (#5981)

2023-01-24 05:17:59 +01:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

SimDivPickers

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

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