0.8.5
Added:
- Support for
max_num_mols
indm.read_sdf()
. Useful when files are large and debugging code. - Support for returning the invalid molecules in
dm.read_sdf
. Useful when we need to know which one failed. - Support for more compression formats when reading SDF files using
fssep.open(..., compression="infer")
. - Add
CODEOWNERS
file. - Add
dm.descriptors.n_spiro_atoms
anddm.descriptors.n_stereo_centers_unspecified
.
Changed:
- Overload output types for
dm.read_sdf
anddm.data.*
. - Reduce tests duration (especially in CI).
Authors:
- DomInvivo
- Hadrien Mary