Published November 28, 2022
| Version 0.8.5
Software
Open
datamol-org/datamol: 0.8.5
Creators
- 1. Valence
- 2. Valence Discovery
- 3. @valence-discovery | @valence-platform
- 4. SDS Data Science Group @dsgiitr
- 5. @deepsourcelabs
Description
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
Files
datamol-org/datamol-0.8.5.zip
Files
(3.7 MB)
Name | Size | Download all |
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Additional details
Related works
- Is supplement to
- https://github.com/datamol-org/datamol/tree/0.8.5 (URL)