Difference between revisions of "Stereochemistry"
Revision as of 11:37, 14 June 2009
This page describes progress on the new stereochemistry framework in OpenBabel. This framework will be included in OpenBabel versions from OpenBabel 3.0 onwards.
- General stereochemistry framework: Done
- Symmetry handling: Need to cache symmetry_classes
- SMILES format: Done
- MDL format: 2D to be completed (possibly port from RDKit)
- InChI format: Done
- SMARTS: Update to use facade (?)
Loss of aromaticity
This bug occurs only on the obsym branch (compared to ob22x). c12c(Cc3c1cccc3)cccc2C is written out as canonical SMILES C[[email protected]?H]1CCC[[email protected]?H]2C[[email protected]?H]3CCCC[[email protected]?H]3[[email protected]?H]12