Greg Landrum 8bd68be098 Add bit information to generalized FP generator (#3858) ...

* Split bonds to per-atom parts for interaction

* It would help to commit test fixes also

* Update Code/GraphMol/MolDraw2D/MolDraw2D.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/MolDraw2D/MolDraw2D.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Refactored code

* bit info works for Morgan fps and is tested
get the stubs in place everywhere else

* add RDKitFP bit info too

* expand atom pair info

* add info for TTs

* atom pairs

* enable shared_ptrs for SparseBitVects in python

* fix core leaks in the bulk operations

* simplify the AdditionalOutput API

* first pass at a useable AtomOutput from Python
needs "a bit" more testing.

* documentation

* response to review

Co-authored-by: SPKorhonen <samuli-petrus.korhonen@iki.fi>

2021-03-06 04:25:51 +01:00

..

testData

now all tests pass here as well

2009-02-03 05:26:10 +00:00

CMakeLists.txt

Cleanup some cmake dependencies (#3077)

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

DataStructs.cpp

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

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

DataStructs.h

first pass, using google style

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

DiscreteValueVect.cpp

Cleanup warnings from clang-10 (#3238)

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

SparseIntVect.cpp

Cleanup warnings from clang-10 (#3238)

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

testBV.py

A couple changes to speedup bulk similarity calculations from Python (#3574)

2020-12-10 05:33:32 +01:00

testDiscreteValueVect.py

Remove a bunch of Python2-related warts (#2315)

2019-03-06 20:43:49 -05:00

testFPB.py

Issue1071/yapf (#1078)

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

testSparseIntVect.py

Remove a bunch of Python2-related warts (#2315)

2019-03-06 20:43:49 -05:00

wrap_BitOps.cpp

A couple changes to speedup bulk similarity calculations from Python (#3574)

2020-12-10 05:33:32 +01:00

wrap_ExplicitBV.cpp

first pass, using google style

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

wrap_FPB.cpp

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

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

wrap_helpers.h

Fixes #1903 (#1971)

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

wrap_SparseBV.cpp

Add bit information to generalized FP generator (#3858)

2021-03-06 04:25:51 +01:00

wrap_Utils.cpp

clang-tidy output

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