Greg Landrum c07c7220c7 more tuning of the substruct fingerprint

2010-11-22 04:12:00 +00:00

..

test_data

fix sf.net issue 2983794

2010-04-08 13:39:40 +00:00

Atom.cpp

update copyright statements

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

Bond.cpp

update copyright statements

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

CMakeLists.txt

enable building the compressed suppliers with cmake

2010-04-11 12:43:33 +00:00

CompressedSDMolSupplier.cpp

update copyright statements

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

Conformer.cpp

update copyright statements

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

EditableMol.cpp

update copyright statements

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

Mol.cpp

update copyright statements

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

MolOps.cpp

more tuning of the substruct fingerprint

2010-11-22 04:12:00 +00:00

MolSupplier.h

update copyright statements

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

Queries.cpp

update copyright statements

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

rdchem.cpp

update copyright statements

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

rdchem.h

update copyright statements

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

rdmolfiles.cpp

update copyright statements

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

rdmolfiles.h

update copyright statements

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

rdmolops.cpp

update copyright statements

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

rdmolops.h

update copyright statements

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

RingInfo.cpp

update copyright statements

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

rough_test.py

add close() method to writers

2010-07-28 04:29:58 +00:00

SDMolSupplier.cpp

update copyright statements

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

SDWriter.cpp

update copyright statements

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

seqs.hpp

initial import

2006-05-06 22:20:08 +00:00

SmilesMolSupplier.cpp

update copyright statements

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

SmilesWriter.cpp

update copyright statements

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

Table.cpp

update copyright statements

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

TDTMolSupplier.cpp

update copyright statements

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

TDTWriter.cpp

update copyright statements

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

test_list.py

now all tests pass here as well

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

testConformer.py

now all tests pass here as well

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