Files
rdkit/Code
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
..
2021-02-15 14:29:04 +01:00
2020-05-13 06:52:36 +02:00
2021-02-15 14:29:04 +01:00
2019-10-10 20:18:43 +09:00