Greg Landrum edd922c99c Cleanup warnings from clang-10 (#3238) ...

* stop returning local memory in exceptions

* remove a couple unnecessary copies in loops

* fix a bug in the way the default MMFF aromatic parameters are constructed

* remove a bunch of loop-variable warnings

* remove a bunch of clang warnings

* disable clang warnings in python wrappers

* remove some warnings when building the python wrappers

2020-06-19 17:16:22 -04:00

..

test_data

Add CoulombMat calculator (#2993)

2020-03-15 17:38:21 +01:00

Wrap

Cleanup some cmake dependencies (#3077)

2020-04-17 14:34:23 +02:00

AtomFeat.cpp

Address build warnings (#3082)

2020-04-17 14:40:15 +02:00

AtomFeat.h

Atom Features (#2988)

2020-03-09 15:25:14 +01:00

AUTOCORR2D.cpp

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

AUTOCORR2D.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

AUTOCORR3D.cpp

cleanup of the SMILES/SMARTS parsing and writing code (#2912)

2020-01-29 15:13:39 +01:00

AUTOCORR3D.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

BCUT.cpp

Add BCUT 2D descriptors (#2957)

2020-02-23 16:09:36 +01:00

BCUT.h

Add BCUT 2D descriptors (#2957)

2020-02-23 16:09:36 +01:00

CMakeLists.txt

Cleanup some cmake dependencies (#3077)

2020-04-17 14:34:23 +02:00

ConnectivityDescriptors.cpp

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

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

ConnectivityDescriptors.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

CoulombMat.cpp

Add CoulombMat calculator (#2993)

2020-03-15 17:38:21 +01:00

CoulombMat.h

Add CoulombMat calculator (#2993)

2020-03-15 17:38:21 +01:00

Crippen.cpp

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

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

Crippen.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

Data3Ddescriptors.cpp

Add a collection of new 3D descriptors (#1467)

2017-07-02 11:28:48 +02:00

Data3Ddescriptors.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

datas.cpp

another clang-format run

2017-10-12 06:42:15 +02:00

EEM.cpp

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

EEM.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

GETAWAY.cpp

cleanup of the SMILES/SMARTS parsing and writing code (#2912)

2020-01-29 15:13:39 +01:00

GETAWAY.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Lipinski.cpp

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

Lipinski.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

MolData3Ddescriptors.cpp

cleanup of the SMILES/SMARTS parsing and writing code (#2912)

2020-01-29 15:13:39 +01:00

MolData3Ddescriptors.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

MolDescriptors3D.h

Add CoulombMat calculator (#2993)

2020-03-15 17:38:21 +01:00

MolDescriptors.cpp

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

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

MolDescriptors.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

MolSurf.cpp

Fixes #2948 (#2950)

2020-02-19 07:31:43 -05:00

MolSurf.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

MORSE.cpp

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

MORSE.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

MQN.cpp

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

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

MQN.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

PBF.cpp

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

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

PBF.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

PMI.cpp

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

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

PMI.h

Fix typo (#2862)

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

Property.cpp

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

Property.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

RDF.cpp

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

RDF.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

RegisterDescriptor.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

test3D_old.py

Add a collection of new 3D descriptors (#1467)

2017-07-02 11:28:48 +02:00

test3D.cpp

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

test3D.py

Add a collection of new 3D descriptors (#1467)

2017-07-02 11:28:48 +02:00

test.cpp

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

testATF.cpp

Atom Features (#2988)

2020-03-09 15:25:14 +01:00

testAUTOCORR2D.cpp

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

testAUTOCORR3D.cpp

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

testBCUT.cpp

Add BCUT 2D descriptors (#2957)

2020-02-23 16:09:36 +01:00

testCoulombMat.cpp

Add CoulombMat calculator (#2993)

2020-03-15 17:38:21 +01:00

testEEM.cpp

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

testGETAWAY.cpp

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

testMORSE.cpp

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

testPBF.cpp

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

testRDF.cpp

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

testRDFcustom.cpp

Cleanup warnings from clang-10 (#3238)

2020-06-19 17:16:22 -04:00

testSMWHIM.txt

Add a collection of new 3D descriptors (#1467)

2017-07-02 11:28:48 +02:00

testWHIM.cpp

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

USRDescriptor.cpp

another clang-format run

2017-10-12 06:42:15 +02:00

USRDescriptor.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

WHIM.cpp

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

WHIM.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00