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e448b5b7a4eaf82ed249149fbaacbee634b72dba
rdkit/Code/GraphMol/Descriptors
History
Greg Landrum ec6841970a expose connectivity invariants to python
2010-05-12 04:19:21 +00:00
..
Wrap
expose connectivity invariants to python
2010-05-12 04:19:21 +00:00
AtomPairs.cpp
fix and test issue 2875658
2009-10-10 06:05:24 +00:00
AtomPairs.h
modify hashed atom-pair fingerprints to return SparseIntVects instead of BitVects
2009-06-04 05:50:08 +00:00
CMakeLists.txt
remove lapack stuff from cmake build system
2009-11-01 11:01:24 +00:00
Crippen.cpp
fix sf.net issue 1950302: typos in crippen parameter file
2008-05-06 05:58:43 +00:00
Crippen.h
fix sf.net issue 1950302: typos in crippen parameter file
2008-05-06 05:58:43 +00:00
Jamfile
remove lapack from the jamfiles
2009-10-31 06:09:20 +00:00
MolDescriptors.cpp
include all Hs, not just implicit ones in the molwt
2008-05-30 14:54:44 +00:00
MolDescriptors.h
include all Hs, not just implicit ones in the molwt
2008-05-30 14:54:44 +00:00
MolSurf.cpp
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +00:00
MolSurf.h
doc updates and some minor formatting changes
2007-10-24 16:37:37 +00:00
test_list.py
now all tests pass here as well
2009-02-03 05:26:10 +00:00
test.cpp
modify hashed atom-pair fingerprints to return SparseIntVects instead of BitVects
2009-06-04 05:50:08 +00:00
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