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Home / rdkit / Q2 2011
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RDKit_2011_06_1.win32.py26.zip 2011-07-12 14.9 MB
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RDKit_2011_06_1.win32.java.zip 2011-07-11 2.4 MB
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RDKit_2011_06_1.win32.py27.zip 2011-07-11 14.9 MB
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README 2011-07-11 2.6 kB
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RDKit_2011_06_1.tgz 2011-07-11 11.1 MB
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Totals: 5 Items   43.3 MB 0 
******  Release_2011.06.1 *******
(Changes relative to Release_2011.03.2)

Acknowledgements:
 - Eddie Cao, Andrew Dalke, James Davidson, JP Ebejer, Gianluca
   Sforna, Riccardo Vianello, Bernd Wiswedel

Bug Fixes: 
 - A problem with similarity values between SparseIntVects that
   contain negative values was fixed. (Issue 3295215)
 - An edge case in SmilesMolSupplier.GetItemText() was fixed. (Issue
   3299878)
 - The drawing code now uses dashed lines for aromatic bonds without
   kekulization. (Issue 3304375)
 - AllChem.ConstrainedEmbed works again. (Issue 3305420)  
 - atomic RGP values from mol files are accessible from python (Issue
   3313539)
 - M RGP blocks are now written to mol files. (Issue 3313540)
 - Atom.GetSymbol() for R atoms read from mol files is now
   correct. (Issue 3316600)
 - The handling of isotope specifications is more robust.
 - A thread-safety problem in SmilesWrite::GetAtomSmiles() was fixed.
 - some of the MACCS keys definitions have been corrected
 - Atoms with radical counts > 2 are no longer always written to CTABs
   with a RAD value of 3. (Issue 3359739)

New Features:
 - The smiles, smarts, and reaction smarts parsers all now take an additional
   argument, "replacements", that carries out string substitutions pre-parsing.
 - There is now optional support for generating InChI codes and keys
   for molecules.
 - the atom pair and topological torsion fingerprint generators now
   take an optional "ignoreAtoms" argument
 - a function to calculate exact molecular weight was added.
 - new java wrappers are now available in $RDBASE/Code/JavaWrappers
 - the methods getMostCommonIsotope() and getMostCommonIsotopeMass()
   have been added to the PeriodicTable class.

New Database Cartridge Features: 
 - Support for generating InChIs and InChI keys
   (if the RDKit InChI support is enabled). 

Deprecated modules (to be removed in next release):
 - The original SWIG wrappers in $RDBASE/Code/Demos/SWIG are deprecated

Removed modules:

Other:
 - The quality of the drawings produced by both the python molecule drawing
   code and $RDBASE/Code/Demos/RDKit/Draw is better.
 - the python molecule drawing code will now use superscripts and
   subscripts appropriately when using the aggdraw or cairo canvases
   (cairo canvas requires pango for this to work). 
 - $RDBASE/Code/Demos/RDKit/Draw now includes an example using cairo
 - A lot of compiler warnings were cleaned up.
 - The error reporting in the SMILES, SMARTS, and SLN parsers was improved.
 - the code for calculating molecular formula is now in C++
   (Descriptors::calcMolFormula())
Source: README, updated 2011-07-11