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ff872cdba7bfa851913fb9be5853408e00a786fa
rdkit/Code/GraphMol/MolAlign
History
Greg Landrum 601650e663 variable rename
2014-08-06 03:25:08 +02:00
..
test_data
- implemented Open3DALIGN-like alignment functionality (from both
2013-09-29 17:03:14 +02:00
Wrap
fix the handling of the RMSlist optional argument
2014-08-06 03:01:28 +02:00
AlignMolecules.cpp
variable rename
2014-08-06 03:25:08 +02:00
AlignMolecules.h
Changes and additions for the calculation of the RMS between conformers
2014-08-05 14:46:14 +02:00
CMakeLists.txt
- Refactored the O3A code to allow for different cost, weight
2014-01-22 19:30:29 +01:00
O3AAlignMolecules.cpp
- removed a few spurious, though non harmful, "const" keywords from
2014-04-15 22:13:54 +01:00
O3AAlignMolecules.h
- removed a few spurious, though non harmful, "const" keywords from
2014-04-15 22:13:54 +01:00
test_list.py
now all tests pass here as well
2009-02-03 05:26:10 +00:00
testMolAlign.cpp
- removed a few spurious, though non harmful, "const" keywords from
2014-04-15 22:13:54 +01:00
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