rdkitpyr
rdkitpyr 0.2.1
New features
- Added support for MACCS, RDKit, and Morgan fingerprint
calculations.
- Added bulk descriptor calculation, along with individual
calculations for average molecular weight and exact mass.
- Added a
verbose argument to control warning and error
messages emitted by the RDKit backend (Mikhail Khrisanfov).
Internal changes
- Imported internal Python functions as a module.
- Refactored and enhanced Python I/O for molecule handling (Mikhail
Khrisanfov).
rdkitpyr 0.1.0