{% set name = "opencadd" %}
{% set version = "0.1.0" %}

package:
  name: {{ name|lower }}
  version: {{ version }}

source:
  url: https://github.com/opencadd/{{ name|lower }}/archive/v{{ version }}.tar.gz
  sha256: d5558cd419c8d46bdc958064cb97f963d1ea793866414c025906ec15033512ed

build:
  noarch: python
  number: 0
  script: "{{ PYTHON }} -m pip install . -vv"

requirements:
  host:
    - python >=3.6
    - pip
  run:
    - python >=3.6
    - numpy
    - pandas
    - mdanalysis
    - nglview
    - bravado
    - biopandas
    - rdkit
    - tqdm
    - biotite
    - biopython <=1.77
    - mmligner
    - muscle

test:
  imports:
    - opencadd

about:
  home: https://github.com/volkamerlab/opencadd
  license: MIT
  license_family: MIT
  license_file: MIT
  summary: 'A Python library for structural cheminformatics'
  description: |
    A Python library for structural cheminformatics
  doc_url: https://opencadd.readthedocs.io/en/latest
  dev_url: https://github.com/volkamerlab/opencadd

extra:
  recipe-maintainers:
  - dominiquesydow
  - jaimergp

{% set name = "opencadd" %}
{% set version = "0.1.0" %}

package:
  name: {{ name|lower }}
  version: {{ version }}

source:
  url: https://github.com/opencadd/{{ name|lower }}/archive/v{{ version }}.tar.gz
  sha256: d5558cd419c8d46bdc958064cb97f963d1ea793866414c025906ec15033512ed

build:
  noarch: python
  number: 0
  script: "{{ PYTHON }} -m pip install . -vv"

requirements:
  host:
    - python >=3.6
    - pip
  run:
    - python >=3.6
    - numpy
    - pandas
    - mdanalysis
    - nglview
    - bravado
    - biopandas
    - rdkit
    - tqdm
    - biotite
    - biopython <=1.77
    - mmligner
    - theseus

test:
  imports:
    - opencadd

about:
  home: https://github.com/volkamerlab/opencadd
  license: MIT
  license_family: MIT
  license_file: MIT
  summary: 'A Python library for structural cheminformatics'
  description: |
    A Python library for structural cheminformatics
  doc_url: https://opencadd.readthedocs.io/en/latest
  dev_url: https://github.com/volkamerlab/opencadd

extra:
  recipe-maintainers:
  - dominiquesydow
  - jaimergp

Change muscle (not on cf but bioconda) with theseus (on cf)
Change muscle (not on cf but bioconda) with theseus (on cf)

