The beta of the 2020.03 RDKit released
The beta of the 2020.03 RDKit is now available on GitHub https://github.com/rdkit/rdkit/releases/tag/Release202003_1b1.
Backwards incompatible changes:
- Searches for equal molecules (i.e. mol1 @= mol2) in the PostgreSQL cartridge now use the dochiralsss option. So if dochiralsss is false (the default), the molecules CC(F)Cl and C[C@H](F)Cl will be considered to be equal. Previously these molecules were always considered to be different.
- Attempting to create a MolSupplier from a filename pointing to an empty file, a file that does not exist or sometihing that is not a standard file (i.e. something like a directory) now generates an exception.
- The cmake option RDKOPTIMIZENATIVE has been renamed to RDKOPTIMIZEPOPCNT
- The drawings generated by the MolDraw2D objects are now significantly improved and can include simple atom and bond annotations
- An initial implementation of a modified scaffold network algorithm is now available
- A few new descriptor/fingerprint types are available - BCUTs, Morse atom fingerprints, Coulomb matrices, and MHFP and SECFP fingerprints
Plus lots of bug fixes.