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

Add a MultiFPBReader class (#909)

2016-05-29 09:38:14 -04:00

Wrap

Add bit information to generalized FP generator (#3858)

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

base64.cpp

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

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

base64.h

clang-tidy-7 pass (#2408)

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

BitOps.cpp

Avoid C preprocessor macros (#3138)

2020-05-05 08:08:20 +02:00

BitOps.h

clang-tidy-7 pass (#2408)

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

BitVect.cpp

Change boost int types to std types (#2233)

2019-01-22 17:45:03 +01:00

BitVect.h

Fixes #1903 (#1971)

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

BitVects.h

Fixes #1903 (#1971)

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

BitVectUtils.h

clang-tidy-7 pass (#2408)

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

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

DatastructsException.h

Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)

2020-04-01 14:30:07 +02:00

DatastructsStreamOps.h

clang-tidy-7 pass (#2408)

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

DiscreteDistMat.cpp

first pass, using google style

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

DiscreteDistMat.h

clang-tidy-7 pass (#2408)

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

DiscreteValueVect.cpp

Address build warnings (#3082)

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

DiscreteValueVect.h

Address build warnings (#3082)

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

ExplicitBitVect.cpp

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

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

ExplicitBitVect.h

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

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

FPBReader.cpp

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

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

FPBReader.h

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

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

MultiFPBReader.cpp

Remove boost::foreach from public headers (#3820)

2021-02-17 14:15:48 +01:00

MultiFPBReader.h

Remove boost::foreach from public headers (#3820)

2021-02-17 14:15:48 +01:00

SparseBitVect.cpp

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

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

SparseBitVect.h

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

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

SparseIntVect.h

Address build warnings (#3082)

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

testDatastructs.cpp

Modernize deprecated header inclusion (#3137)

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

testFPB.cpp

Change boost int types to std types (#2233)

2019-01-22 17:45:03 +01:00

testMultiFPB.cpp

Change boost int types to std types (#2233)

2019-01-22 17:45:03 +01:00

Utils.cpp

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

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