Greg Landrum 34b206afc6 Changes to the convenience functions for the new fingerprinter (#2119) ...

* Changes to Python bulk FP convenience functions
- Change the default fingerprint to Morgan
- Change the method of specifying fingerprints to use an enum instead of a string
- Pluralized the name of the bulk functions to make it obvious that they return more than one FP

* Use Morgan radius=2 for the bulk convenience functions

2018-10-18 20:20:35 +02:00

..

Catalogs

Fixes #1903 (#1971)

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

ChemicalFeatures

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

cmake/Modules

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

DataManip

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

DataStructs

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

Demos

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

DistGeom

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

ForceField

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

Geometry

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

GraphMol

Changes to the convenience functions for the new fingerprinter (#2119)

2018-10-18 20:20:35 +02:00

JavaWrappers

GSoC 2018 - Fingerprints (#2005)

2018-10-07 05:02:12 +02:00

ML

Fixes #1903 (#1971)

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

Numerics

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

PgSQL/rdkit

Fixes 1916 (#2093)

2018-10-08 22:28:29 +02:00

Query

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

RDBoost

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

RDGeneral

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

SimDivPickers

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

CMakeLists.txt

- enable building DLLs on Windows (#1861)

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

notes.txt

initial import

2006-05-06 22:20:08 +00:00

test_list.py

Issue1071/yapf (#1078)

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