Brian Kelley 20673d4cb8 Fix integer overflow in RGroupDecomposition strategy GA (#5460) ...

* Fix integer overflow in numPermutations

* Use Greg's suggestion to simplify code

Co-authored-by: Brian Kelley <bkelley@relaytx.com>

2022-08-03 04:44:06 +02:00

..

test_data

Fix github5222 (#5232)

2022-04-27 06:25:05 +02:00

Wrap

Major speed-up of RGD scoring (#4544)

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

catch_rgd.cpp

Fix github5222 (#5232)

2022-04-27 06:25:05 +02:00

CMakeLists.txt

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

GaExample.cpp

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

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

RGroupCore.cpp

RGroup core output aligned to inout structure (#4709)

2021-11-27 09:37:19 +01:00

RGroupCore.h

Support using SubstructMatchParameters in RGD (#4318)

2021-07-09 15:07:43 +02:00

RGroupData.h

Fix for RGD dummy atom bug in RDKit::replaceCore (#5154)

2022-05-02 14:01:57 +02:00

RGroupDecomp.cpp

Fix for RGD dummy atom bug in RDKit::replaceCore (#5154)

2022-05-02 14:01:57 +02:00

RGroupDecomp.h

Fixes #5210 (#5408)

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

RGroupDecompData.h

Fix for RGD dummy atom bug in RDKit::replaceCore (#5154)

2022-05-02 14:01:57 +02:00

RGroupDecompParams.cpp

Support using SubstructMatchParameters in RGD (#4318)

2021-07-09 15:07:43 +02:00

RGroupFingerprintScore.cpp

Fixes #5210 (#5408)

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

RGroupFingerprintScore.h

Run clang-tidy (modernize-pass-by-value) (#4224)

2021-06-14 06:57:08 +02:00

RGroupGa.cpp

Fix integer overflow in RGroupDecomposition strategy GA (#5460)

2022-08-03 04:44:06 +02:00

RGroupGa.h

Major speed-up of RGD scoring (#4544)

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

RGroupMatch.h

Tests for RGD default function failures (#3926)

2021-03-16 13:36:52 -04:00

RGroupScore.cpp

Fix github5222 (#5232)

2022-04-27 06:25:05 +02:00

RGroupScore.h

Run clang-format against cpp (#4358)

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

RGroupUtils.cpp

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

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

RGroupUtils.h

RGD: dummy atom in input structure is mishandled (#4863)

2022-01-10 13:55:54 +01:00

testRGroupDecomp.cpp

Fix for RGD dummy atom bug in RDKit::replaceCore (#5154)

2022-05-02 14:01:57 +02:00

testRGroupInternals.cpp

Improved RGD fingerprint score (#5233)

2022-05-03 14:44:33 +02:00