Greg Landrum 937ee9f60a add in-place form of removeHs()

2013-10-04 07:19:01 +02:00

..

pdb_test

mv PDBSupplier.h code to MolSupplier.h

2013-09-29 15:54:16 +02:00

test_data

handle isotopic H better from ctabs

2013-08-23 12:59:09 +02:00

testExecs

initial import

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

CMakeLists.txt

integrate Roger's bond-perception/assignment code

2013-09-30 05:11:31 +02:00

FileParsers.h

move kekulization into MolToPDBBlock

2013-09-29 16:59:22 +02:00

FileParserUtils.h

Fixes #88

2013-08-21 20:45:54 +02:00

ForwardSDMolSupplier.cpp

support skip lines in ctabs;

2012-10-10 10:16:13 +00:00

mol1.cdxml

initial import

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

Mol2FileParser.cpp

add in-place form of removeHs()

2013-10-04 07:19:01 +02:00

mol.py

initial import

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

MolFileParser.cpp

add in-place form of removeHs()

2013-10-04 07:19:01 +02:00

MolFileStereochem.cpp

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

MolFileStereochem.h

update copyright statements

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

MolFileWriter.cpp

initial pass at this

2013-07-15 17:04:15 +02:00

MolSupplier.h

forgot a copyright update

2013-09-29 15:55:33 +02:00

MolWriters.h

mv PDBWriter to MolWriters.h

2013-09-29 15:45:28 +02:00

PDBParser.cpp

add in-place form of removeHs()

2013-10-04 07:19:01 +02:00

PDBSupplier.cpp

mv PDBSupplier.h code to MolSupplier.h

2013-09-29 15:54:16 +02:00

PDBWriter.cpp

remove the obsolete MONOMERINFO ifdefs

2013-10-03 09:52:48 +02:00

ProximityBonds.cpp

integrate Roger's bond-perception/assignment code

2013-09-30 05:04:01 +02:00

ProximityBonds.h

integrate Roger's bond-perception/assignment code

2013-09-30 05:04:01 +02:00

SDMolSupplier.cpp

fix and test GitHub issue 19

2013-04-21 05:22:57 +00:00

SDWriter.cpp

stop including _MolFileChiralFlag as a property

2013-09-21 15:41:30 +02:00

SmilesMolSupplier.cpp

fix a problem with stream state that occurs with g++ 4.6.0 (report and patch from Riccardo V.)

2011-08-15 05:40:34 +00:00

SmilesWriter.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TDTMolSupplier.cpp

remove some warnings from clang.

2013-03-29 17:22:28 +00:00

TDTWriter.cpp

stop including _MolFileChiralFlag as a property

2013-09-21 15:41:30 +02:00

test1.cpp

handle isotopic H better from ctabs

2013-08-23 12:59:09 +02:00

test_list.py

now all tests pass here as well

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

testMol2ToMol.cpp

fix and test Issue3399798

2011-08-30 09:13:07 +00:00

testMolSupplier.cpp

Fixes #88

2013-08-21 20:45:54 +02:00

testMolWriter.cpp

initial pass at this

2013-07-15 17:04:15 +02:00

testTpls.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TplFileParser.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TplFileWriter.cpp

update copyright statements

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