ptosco bc88b4393d - Fixed a bug in Code/GraphMol/MolAlign/testMolAlign.cpp which caused ...

data races in the multithreaded test
- Removed a spurious #include in Code/ForceField/Wrap/ForceField.cpp
- Restored caching in Code/GraphMol/Descriptors/Crippen.cpp

2014-01-24 14:20:34 +01:00

..

test_data

- implemented Open3DALIGN-like alignment functionality (from both

2013-09-29 17:03:14 +02:00

Wrap

passing all tests

2014-01-24 05:16:56 +01:00

AlignMolecules.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

AlignMolecules.h

update copyright statements

2010-09-26 17:04:37 +00:00

CMakeLists.txt

- Refactored the O3A code to allow for different cost, weight

2014-01-22 19:30:29 +01:00

O3AAlignMolecules.cpp

passing all tests

2014-01-24 05:16:56 +01:00

O3AAlignMolecules.h

passing all tests

2014-01-24 05:16:56 +01:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

testMolAlign.cpp

- Fixed a bug in Code/GraphMol/MolAlign/testMolAlign.cpp which caused

2014-01-24 14:20:34 +01:00