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

..

testData

forgot to add the test files

2016-03-15 02:51:20 -07:00

testExecs

initial import

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

Wrap

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

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

AtomPairGenerator.cpp

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

AtomPairGenerator.h

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

AtomPairs.cpp

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

AtomPairs.h

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

CMakeLists.txt

GSoC 2018 - Fingerprints (#2005)

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

FingerprintGenerator.cpp

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

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

FingerprintGenerator.h

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

Fingerprints.cpp

Fixes #2115 (#2116)

2018-10-17 07:11:17 -04:00

Fingerprints.h

Fixes #1903 (#1971)

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

FingerprintUtil.cpp

GSoC 2018 - Fingerprints (#2005)

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

FingerprintUtil.h

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

MACCS.cpp

- enable building DLLs on Windows (#1861)

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

MACCS.h

Fixes #1903 (#1971)

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

MorganFingerprints.cpp

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

MorganFingerprints.h

GSoC 2018 - Fingerprints (#2005)

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

MorganGenerator.cpp

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

MorganGenerator.h

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

PatternFingerprints.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

RDKitFPGenerator.cpp

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

RDKitFPGenerator.h

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

test1.cpp

Fixes #2115 (#2116)

2018-10-17 07:11:17 -04:00

test_list.py

Issue1071/yapf (#1078)

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

testFingerprintGenerators.cpp

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

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

TopologicalTorsionGenerator.cpp

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00

TopologicalTorsionGenerator.h

add the appropriate exports for the new fingerprint code (#2098)

2018-10-08 11:10:23 +02:00