Download RDKit Q1 2013.03.1 software

[Mirror1 download link] - file hosted by sourceforge.net

Cheminformatics and Machine Learning software

Whats new in version Q1 2013.03.1:
• The algorithm for hashing subgraphs used in the RDKit fingerprinter has changed. The new default behavior will return different fingerprints than previous RDKit versions. This affects usage from c++, python, and within the postgresql cartridge.
Bug Fixes:
• removeBond now updates bond indices
• dummy labels are no longer lost when atoms are copied
• more specific BRICS queries now match before less specific ones
• molAtomMapNumber can now be set from Python
• the legend centering for molecular image grids has been improved
• make install now includes all headers
• InChIs generated after clearing computed properties are now correct
• Reacting atoms that don't change connectivity no longer lose stereochemistry
• Aromatic Si is now accepted
• removeAtom (and deleteSubstructs) now correctly updates stereoAtoms
• [cartridge] pg_dump no longer fails when molecules cannot be converted to SMILES
• a canonicalization bug in MolFragmentToSmiles was fixed
• atom labels at the edge of the drawing are no longer cu...