Greg Landrum 6f9ba35826 Tune the tautomer scoring (#2959) ...

* tautomer scoring tweaks
doc updates
expose tautomer score to Python

* fix leaks in tests

2020-02-19 07:38:04 -05:00

..

AcidBaseCatalog

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

FragmentCatalog

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

TautomerCatalog

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

TransformCatalog

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

Wrap

Tune the tautomer scoring (#2959)

2020-02-19 07:38:04 -05:00

catch_tests.cpp

Fixes #2792 (#2793)

2019-11-20 16:26:35 +01:00

Charge.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

Charge.h

A collection of bug fixes (#2608)

2019-08-15 04:53:23 +02:00

CMakeLists.txt

Fix installed header directory structure (#2754)

2019-11-11 13:14:29 +01:00

Fragment.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

Fragment.h

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

Metal.cpp

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

Metal.h

add export flags for the MolStandardize library (#2072)

2018-09-29 07:43:07 +02:00

MolStandardize.cpp

Add MolVS tautomer canonicalization (#2886)

2020-01-17 15:25:17 -05:00

MolStandardize.h

Fix typo (#2862)

2019-12-31 06:43:27 +01:00

Normalize.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

Normalize.h

optimization of the MolStandardize code (#2621)

2019-08-28 18:08:29 -04:00

Tautomer.cpp

Tune the tautomer scoring (#2959)

2020-02-19 07:38:04 -05:00

Tautomer.h

Tune the tautomer scoring (#2959)

2020-02-19 07:38:04 -05:00

test1.cpp

Dev/GSOC2018_MolVS_Integration (#2002)

2018-09-28 11:24:25 +02:00

test2.cpp

Dev/GSOC2018_MolVS_Integration (#2002)

2018-09-28 11:24:25 +02:00

testCharge.cpp

- small fixes to get DLLs to build on Windows (#2356)

2019-03-18 05:33:39 +01:00

testFragment.cpp

fix (#2406)

2019-04-15 14:15:51 +01:00

testNormalize.cpp

Fixes #2411 and #2414 (#2412)

2019-04-19 21:51:41 -04:00

testPCS.cpp

Dev/GSOC2018_MolVS_Integration (#2002)

2018-09-28 11:24:25 +02:00

testTautomer.cpp

Tune the tautomer scoring (#2959)

2020-02-19 07:38:04 -05:00

testValidate.cpp

Override what() in exceptions (Addresses #2920) (#2928)

2020-02-05 08:20:17 +01:00

Validate.cpp

Fixes: #2368 (#2373)

2019-03-29 21:03:21 -04:00

Validate.h

Override what() in exceptions (Addresses #2920) (#2928)

2020-02-05 08:20:17 +01:00