guillaume godin 34e96e2048 Atom Features (#2988) ...

* Atom Features

* remove back_push

* Revert "remove back_push"

This reverts commit f430524ced.

* Revert "Atom Features"

This reverts commit e9e98c82cc.

* correct version

* add Cmake

* few fix v1

* additional tests

* fix function name remove test.h file

* reomve test.h

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

..

test_data

Remove redudant (and case sensitive) files

2020-03-05 09:17:27 -05:00

Wrap

Atom Features (#2988)

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

AtomFeat.cpp

Atom Features (#2988)

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

AtomFeat.h

Atom Features (#2988)

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

AUTOCORR2D.cpp

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

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

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

Atom Features (#2988)

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

ConnectivityDescriptors.cpp

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

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

ConnectivityDescriptors.h

Fix typo (#2862)

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

Crippen.cpp

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

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

Crippen.h

clang-tidy-7 pass (#2408)

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

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

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

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

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

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

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

Lipinski.h

clang-tidy-7 pass (#2408)

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

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

Fixes #1903 (#1971)

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

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

Fix typo (#2862)

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

MORSE.cpp

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

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

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

Switch from boost::thread to std::thread (#1745)

2018-02-22 03:43:07 +01:00

Property.h

clang-tidy-7 pass (#2408)

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

RDF.cpp

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

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

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.cpp.hold

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

test3D.py

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

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

test.cpp

Fixes #2948 (#2950)

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

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

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

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -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

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

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

WHIM.h

clang-tidy-7 pass (#2408)

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