Eisuke Kawashima 48f4f3ee82 Run clang-tidy (modernize-pass-by-value) (#4224)

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

..

test_data

update notebook test to ignore rdkit version

2021-03-19 09:57:24 +01:00

Wrap

Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944)

2021-03-19 04:57:50 +01:00

catch_rgd.cpp

Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944)

2021-03-19 04:57:50 +01:00

CMakeLists.txt

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00

GaExample.cpp

R group symmetry (#3565)

2021-01-05 09:27:33 -05:00

RGroupCore.cpp

Fix memory leak with deleting array (#4211)

2021-06-08 13:57:38 +02:00

RGroupCore.h

Run clang-format against header files (#4143)

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

RGroupData.h

Run clang-format against header files (#4143)

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

RGroupDecomp.cpp

Comments added to RGD core matching (#4189)

2021-06-01 14:49:18 +02:00

RGroupDecomp.h

Add return codes and make RGroupDecomp less verbose (#3971)

2021-03-26 08:29:54 +01:00

RGroupDecompData.h

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00

RGroupDecompParams.cpp

R group match any issue (#3767)

2021-03-10 12:56:42 +01:00

RGroupFingerprintScore.cpp

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

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

RGroupFingerprintScore.h

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

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

RGroupGa.cpp

Normalize line endings in source code files (#4104)

2021-05-13 14:31:39 +02:00

RGroupGa.h

Run clang-format against header files (#4143)

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

RGroupMatch.h

Tests for RGD default function failures (#3926)

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

RGroupScore.cpp

Do not add unnecessary R-labels (and an optimization) (#3969)

2021-03-25 04:37:06 +01:00

RGroupScore.h

Run clang-format against header files (#4143)

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

RGroupUtils.cpp

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00

RGroupUtils.h

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00

testRGroupDecomp.cpp

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00

testRGroupInternals.cpp

Fixes #3924 (#3941)

2021-03-19 06:22:36 +01:00