Greg Landrum 66f5ca123d Fix github1973: support optional inclusion of S and P contributions to TPSA (#1977) ...

* Fixes #1973

* document the default behavior along with how to access the new stuff

2018-07-30 10:16:34 -04:00

..

test_data

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

Wrap

Fix github1973: support optional inclusion of S and P contributions to TPSA (#1977)

2018-07-30 10:16:34 -04:00

AUTOCORR2D.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

AUTOCORR2D.h

Fixes #1903 (#1971)

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

AUTOCORR3D.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

AUTOCORR3D.h

Fixes #1903 (#1971)

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

CMakeLists.txt

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

ConnectivityDescriptors.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

ConnectivityDescriptors.h

Fixes #1903 (#1971)

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

Crippen.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

Crippen.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +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

Add EEM partial charges (#1828)

2018-05-07 17:48:15 +02:00

EEM.h

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

GETAWAY.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

GETAWAY.h

Fixes #1903 (#1971)

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

Lipinski.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

Lipinski.h

Fixes #1903 (#1971)

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

MolData3Ddescriptors.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

MolData3Ddescriptors.h

Fixes #1903 (#1971)

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

MolDescriptors3D.h

Fixes #1903 (#1971)

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

MolDescriptors.cpp

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

MolDescriptors.h

Fixes #1903 (#1971)

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

MolSurf.cpp

Fix github1973: support optional inclusion of S and P contributions to TPSA (#1977)

2018-07-30 10:16:34 -04:00

MolSurf.h

Fix github1973: support optional inclusion of S and P contributions to TPSA (#1977)

2018-07-30 10:16:34 -04:00

MORSE.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

MORSE.h

Fixes #1903 (#1971)

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

MQN.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

MQN.h

Fixes #1903 (#1971)

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

PBF.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

PBF.h

Fixes #1903 (#1971)

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

PMI.cpp

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

PMI.h

Fixes #1903 (#1971)

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

Property.cpp

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

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

Property.h

Fixes #1903 (#1971)

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

RDF.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

RDF.h

Fixes #1903 (#1971)

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

RegisterDescriptor.h

Fixes #1903 (#1971)

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

test3D_old.py

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

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

test3D.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

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_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

test.cpp

Fix github1973: support optional inclusion of S and P contributions to TPSA (#1977)

2018-07-30 10:16:34 -04:00

testAUTOCORR2D.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testAUTOCORR3D.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testEEM.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testGETAWAY.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testMORSE.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testPBF.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testRDF.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

testRDFcustom.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

testSMWHIM.txt

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

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

testWHIM.cpp

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

USRDescriptor.cpp

another clang-format run

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

USRDescriptor.h

Fixes #1903 (#1971)

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

WHIM.cpp

Add custom 3D Descriptors (#1867)

2018-05-14 15:07:55 +02:00

WHIM.h

Fixes #1903 (#1971)

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