Paolo Tosco 823bc93d04 Major speed-up of RGD scoring (#4544) ...

* speed up scoring of permutations by clever caching of already settled
matches rather than recomputing scores for all matches every time
process() is called

* changes in response to review

* changes in response to review

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

2021-09-30 09:31:49 -04:00

..

Catalogs

Run clang-tidy (modernize-use-override) (#4251)

2021-07-01 05:18:56 +02:00

ChemicalFeatures

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

cmake

refactor static suffixing strategy (#4450)

2021-09-01 04:53:38 +02:00

DataManip

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

DataStructs

Improve test coverage and some bug fixes (#4536)

2021-09-26 07:45:06 +02:00

Demos

miscellaneous updates (#4284)

2021-07-13 06:57:29 +02:00

DistGeom

Add custom distance bounds parameter for ETKDG conformer generation (#4516)

2021-09-16 12:32:10 +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

fix a thread-safety bug in the UFF parameter acquisition (#4553)

2021-09-29 09:31:36 +02:00

Fuzz

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

Geometry

Improve test coverage and some bug fixes (#4536)

2021-09-26 07:45:06 +02:00

GraphMol

Major speed-up of RGD scoring (#4544)

2021-09-30 09:31:49 -04:00

JavaWrappers

Add support for SRUs to MolEnumerator (#4563)

2021-09-28 16:37:39 +02:00

MinimalLib

Expose get_smarts to JS (#4547)

2021-09-23 04:37:13 +02:00

ML

Swap from RDUNUSED_PARAM to unnamed parameters (#4433)

2021-08-24 17:19:46 -04:00

Numerics

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

PgSQL/rdkit

add mol_adjust_query_properties(qmol) (#4543)

2021-09-23 04:37:37 +02:00

Query

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

RDBoost

Addresses #4425 (#4426)

2021-08-20 11:23:39 +02:00

RDGeneral

CXSMILES improvements (#4396)

2021-08-09 17:21:00 +02:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

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

SimDivPickers

miscellaneous updates (#4284)

2021-07-13 06:57:29 +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