Nadine Schneider 0b8b6a3690 Some performance fixes for the new canonicalization ...

- handling molecules/proteins with multiple fragments
- add criteria for using special symmetry invariant

2015-04-15 18:42:29 +02:00

..

test_data

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

Atom.cpp

remove Atom::setMass()

2015-03-22 17:57:04 +01:00

Bond.cpp

RDKit python API learns Atom/Bond Queries on properties

2015-03-11 23:22:35 -04:00

CMakeLists.txt

Replace the SVG generator exposed to python with the new one

2015-01-15 05:08:43 +01:00

CompressedSDMolSupplier.cpp

this should fix issue 3475053

2012-01-27 10:16:31 +00:00

Conformer.cpp

update copyright statements

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

EditableMol.cpp

fix and test for issue 3510149

2012-03-23 04:47:22 +00:00

ForwardSDMolSupplier.cpp

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

Mol.cpp

Fixes #467

2015-04-01 02:37:02 +02:00

MolOps.cpp

support supplying highlight radii

2015-03-04 07:21:03 +01:00

MolSupplier.h

another typo

2012-07-27 06:42:19 +00:00

MonomerInfo.cpp

changes suggested by Roger S:

2013-10-08 05:49:54 +02:00

PDBWriter.cpp

add PDBWriter to python wrapper

2013-09-30 04:44:09 +02:00

Queries.cpp

RDKit python API learns Atom/Bond Queries on properties

2015-03-11 23:22:35 -04:00

rdchem.cpp

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

rdchem.h

update copyright statements

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

rdmolfiles.cpp

merge

2015-04-10 09:44:18 +02:00

rdmolfiles.h

update copyright statements

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

rdmolops.cpp

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

rdmolops.h

update copyright statements

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

rdqueries.cpp

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

RingInfo.cpp

update copyright statements

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

rough_test.py

Some performance fixes for the new canonicalization

2015-04-15 18:42:29 +02:00

SDMolSupplier.cpp

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

SDWriter.cpp

support forcing V3000 writing and kekulization in the SDWriter

2013-12-30 06:58:48 +01:00

seqs.hpp

Progress towards #181

2013-12-14 15:45:45 +01:00

SmilesMolSupplier.cpp

Revert #include ordering in SmilesMolSupplier.cpp

2014-07-21 17:02:26 +01:00

SmilesWriter.cpp

docs clarification

2013-12-13 05:00:50 +01:00

Table.cpp

remove exe property from source files

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

TDTMolSupplier.cpp

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

TDTWriter.cpp

add TDT writer supporter

2011-12-03 04:35:15 +00:00

test_list.py

now all tests pass here as well

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

testConformer.py

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00