Greg Landrum 0d7bb5796f Fixes #1793 (#1795) ...

A bit of reformatting too.

2018-04-02 05:02:15 +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

AtomPairs.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

AtomPairs.h

first pass, using google style

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

CMakeLists.txt

test multi-threaded use of the pattern fingerprint; this passes on the mac, but I am skeptical about it

2014-04-28 11:53:43 +02:00

Fingerprints.cpp

Fixes #1793 (#1795)

2018-04-02 05:02:15 +02:00

Fingerprints.h

RDKFingerprint: add an unfolded count-based version of the RDKFingerprint

2016-04-01 09:10:47 +02:00

MACCS.cpp

clang-tidy output

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

MACCS.h

first pass, using google style

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

MorganFingerprints.cpp

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

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

MorganFingerprints.h

first pass, using google style

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

PatternFingerprints.cpp

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

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

test1.cpp

Fixes #1793 (#1795)

2018-04-02 05:02:15 +02:00

test1.cpp.orig

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

test1.cpp.rej

[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

2017-11-15 06:53:31 +01:00

test_list.py

Issue1071/yapf (#1078)

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