Greg Landrum 4f2ec84e7b Add some 3D molecular descriptors (#1084) ...

* update .gitignore

* foundation for 3D descriptors
move PBF into core

* cleanup work

* a bit more cleanup

* move the principal moments calc to MolTransforms

* cleanup

* cleanups

* add caching of the principal moments and values

* do not include the 3D descriptors in MolDescriptors.h

* the properties are computed

* add PMI descriptors and tests

* add tests for NPR descriptors

* return 0 when the largest PMI is zero

* PMI edge case tests

* NPR edge case tests

* PBF edge case tests

* PBF edge case tests

* more edge cases

* add a few more 3d descriptors

* add defns to docs

* tests for the new descriptors

* add versions to new descriptors

* add 3d descriptors to python wrapper

* add eigen support to the travis build

* try to get non-windows builds working

* remove computeCovarianceMatrix() from java wrapper

* make pmi property names "private"

2016-10-10 08:34:08 -04:00

..

test_data

Add some 3D molecular descriptors (#1084)

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Wrap

Add some 3D molecular descriptors (#1084)

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CMakeLists.txt

Add some 3D molecular descriptors (#1084)

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ConnectivityDescriptors.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

ConnectivityDescriptors.h

first pass, using google style

2015-11-14 14:58:11 +01:00

Crippen.cpp

Dev/moldescriptors callables (#944)

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

Crippen.h

Dev/moldescriptors callables (#944)

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

Lipinski.cpp

Dev/moldescriptors callables (#944)

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

Lipinski.h

Dev/moldescriptors callables (#944)

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MolDescriptors3D.h

Add some 3D molecular descriptors (#1084)

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MolDescriptors.cpp

Dev/moldescriptors callables (#944)

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

MolDescriptors.h

Dev/moldescriptors callables (#944)

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

MolSurf.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

MolSurf.h

first pass, using google style

2015-11-14 14:58:11 +01:00

MQN.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

MQN.h

first pass, using google style

2015-11-14 14:58:11 +01:00

PBF.cpp

Add some 3D molecular descriptors (#1084)

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PBF.h

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

PMI.cpp

Add some 3D molecular descriptors (#1084)

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PMI.h

Add some 3D molecular descriptors (#1084)

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Property.cpp

Get this building with RDK_THREADSAFE_SSS OFF

2016-06-22 16:50:22 +02:00

Property.h

Dev/moldescriptors callables (#944)

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

RegisterDescriptor.h

Dev/moldescriptors callables (#944)

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

test3D.cpp

Add some 3D molecular descriptors (#1084)

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test_list.py

Issue1071/yapf (#1078)

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

test.cpp

Dev/moldescriptors callables (#944)

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

testPBF.cpp

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00