diff --git a/recipes/molecule-signature/meta.yaml b/recipes/molecule-signature/meta.yaml new file mode 100644 index 0000000000000..5c6ca4a2c270d --- /dev/null +++ b/recipes/molecule-signature/meta.yaml @@ -0,0 +1,53 @@ +{% set package = "molecule-signature" %} +{% set version = "2.0.1" %} +{% set python_min = "3.10" %} + +package: + name: {{ package|lower }} + version: {{ version }} + +source: + url: https://github.com/brsynth/molecule-signature/archive/refs/tags/{{ version }}.tar.gz + sha256: 252bd29e8e58a0abbdc112475cbc0092e9596ad1bc9c3a304fb03d15f7e04d80 + +build: + number: 0 + noarch: python + script: {{ PYTHON }} -m pip install . -vv --no-deps --no-build-isolation + + +requirements: + host: + - python {{ python_min }} + - pip + - setuptools + run: + - python >={{ python_min }} + - networkx + - numpy + - pandas + - python + - rdkit + - scipy + - sympy + +test: + source_files: + - tests + imports: + - molsig + requires: + - python {{ python_min }} + - pytest + commands: + - python -m pytest + +about: + home: https://github.com/brsynth/molecule-signature + summary: Signature-based enumeration of molecules from morgan fingerprints + license: MIT + license_file: LICENSE.md + +extra: + recipe-maintainers: + - tduigou