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set2 Added data files to the repo May 7, 2010
set3 Added data files to the repo May 7, 2010
BL.sdf Added data files to the repo May 7, 2010
big.sdf Added data files to the repo May 7, 2010
big.smi Added data files to the repo May 7, 2010
dan001.sdf Added data files to the repo May 7, 2010
dan001.smi Added data files to the repo May 7, 2010
dan001.xyz Added data files to the repo May 7, 2010
dan002.sdf Added data files to the repo May 7, 2010
dan002.xyz Added data files to the repo May 7, 2010
dan003.sdf Added data files to the repo May 7, 2010
dan003.xyz Added data files to the repo May 7, 2010
dan004.sdf Added data files to the repo May 7, 2010
dan004.xyz Added data files to the repo May 7, 2010
dan005.sdf Added data files to the repo May 7, 2010
dan005.xyz Added data files to the repo May 7, 2010
dan006.sdf Added data files to the repo May 7, 2010
dan006.xyz Added data files to the repo May 7, 2010
dan007.sdf Added data files to the repo May 7, 2010
dan007.smi Added data files to the repo May 7, 2010
dan007.xyz Added data files to the repo May 7, 2010
dan008.sdf Added data files to the repo May 7, 2010
dan008.xyz Added data files to the repo May 7, 2010
dan009.xyz Added data files to the repo May 7, 2010
ecfp.sdf Added a new S4 class for fps represented as feature vectors. This is … Oct 14, 2010
formulatest.mol Updated to current cdk 1.4.x branch. Added code for some unit tests Oct 22, 2010
kegg.sdf Added test file for the property bug Oct 8, 2010
noH.sdf Added data files to the repo May 7, 2010
nonkekulizable.smi moved test file to proper place Jul 25, 2015
test.ecfp Added a new S4 class for fps represented as feature vectors. This is … Oct 14, 2010
tmp.sdf Added data files to the repo May 7, 2010