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daba8343ebbf132de478e34130cda07f87574619
rdkit/Code/GraphMol/Descriptors
History
Greg Landrum abd1071ffb fix sf.net issue 1950302: typos in crippen parameter file
This required some changes to the "expected results" files.
Hopefully I got everything
2008-05-06 05:58:43 +00:00
..
Wrap
Fixes for sf.net bugs 1942657 : square brackets in smiles allow invalid valences
2008-04-17 05:09:02 +00:00
AtomPairs.cpp
this caused problems sometimes on windoes
2007-10-10 05:48:30 +00:00
AtomPairs.h
doc updates and some minor formatting changes
2007-10-24 16:37:37 +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
get things building on windows.
2008-04-08 18:24:56 +00:00
MolDescriptors.cpp
fix sf.net issue 1950302: typos in crippen parameter file
2008-05-06 05:58:43 +00:00
MolDescriptors.h
cleanup and documentation changes
2007-11-14 06:09:52 +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
initial import
2006-05-06 22:20:08 +00:00
test.cpp
fix sf.net issue 1950302: typos in crippen parameter file
2008-05-06 05:58:43 +00:00
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