Skip to content

SDF to SMARTS and setup.py to pyproject.toml

Latest
Latest
Compare
Choose a tag to compare
@swansonk14 swansonk14 released this 19 Sep 23:12
· 1 commit to main since this release
v_1.0.10
b141d05
This commit was signed with the committer’s verified signature.
swansonk14
GPG key ID: A0208720A4593AA6
Learn about vigilant mode.

SDF to SMARTS

Added the function sdf_to_smarts, which behaves just like sdf_to_smiles but it converts an SDF file to SMARTS instead of SMILES. This required refactoring the code by creating a new convert_sdf function that is called by both sdf_to_smiles and sdf_to_smarts with different parameters.

setup.py to pyproject.toml

Refactored the code base to replace the setup.py (using setuptools) with pyproject.toml (using hatchling).

Assets 2
Loading