Greg Landrum aefdd50def remove a compiler warning

2008-01-04 07:18:42 +00:00

..

test_data

test the removeHs stuff a bit better

2007-08-13 03:59:58 +00:00

testExecs

initial import

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

FileParsers.h

- Expand availability of the protrude distance measure.

2007-08-11 16:22:42 +00:00

Jamfile

merge in the jamfiles from the bjam branch;

2007-11-23 15:55:30 +00:00

Makefile

some regression objects were not being removed; minor cleanups to molpickler code(e.g. typo fixes)

2007-09-23 06:57:11 +00:00

mol1.cdxml

initial import

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

mol.py

initial import

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

MolFileParser.cpp

make file parsing more efficient

2007-11-27 18:01:16 +00:00

MolFileStereochem.cpp

Fix and test sf.net bug 1725068:

2007-06-06 17:25:08 +00:00

MolFileStereochem.h

substantial optimization of SD/mol file parsing;some reformattig

2007-03-20 21:06:37 +00:00

MolFileWriter.cpp

remove a compiler warning

2008-01-04 07:18:42 +00:00

MolSupplier.h

add getItemText() method to the suppliers and expose this in the wrappers

2007-10-09 05:22:26 +00:00

MolWriters.h

support direct passing of streams

2006-11-19 06:46:58 +00:00

SDFileParser.cpp

- Expand availability of the protrude distance measure.

2007-08-11 16:22:42 +00:00

SDMolSupplier.cpp

make file parsing more efficient

2007-11-27 18:01:16 +00:00

SDWriter.cpp

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

SmilesMolSupplier.cpp

add getItemText() method to the suppliers and expose this in the wrappers

2007-10-09 05:22:26 +00:00

SmilesWriter.cpp

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

TDTMolSupplier.cpp

add getItemText() method to the suppliers and expose this in the wrappers

2007-10-09 05:22:26 +00:00

TDTWriter.cpp

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

test1.cpp

- Expand availability of the protrude distance measure.

2007-08-11 16:22:42 +00:00

test_list.py

TPL reading is now getting close to being done

2007-03-03 06:38:03 +00:00

testMolSupplier.cpp

add getItemText() method to the suppliers and expose this in the wrappers

2007-10-09 05:22:26 +00:00

testMolWriter.cpp

MolFileParser: move the chirality setting inside the sanitization test

2006-12-21 04:45:37 +00:00

testTpls.cpp

further work on the TPL reader/writer

2007-03-04 16:22:11 +00:00

TplFileParser.cpp

further work on the TPL reader/writer

2007-03-04 16:22:11 +00:00

TplFileWriter.cpp

further work on the TPL reader/writer

2007-03-04 16:22:11 +00:00