{% set name = "rDock" %}
{% set version = "24.04.204_legacy" %}

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

source:
  url: https://github.com/CBDD/{{ name|lower }}/archive/refs/tags/v{{ version.replace('_', '-') }}.tar.gz
  sha256: cf5bf35d60254ae74c45f0c5ed3050513bbc8ae8df9c665157eb26f6b5a33d16
  patches:
    - NMObjective.h.patch
    - 0001-RbtTypes.patch

build:
  number: 3
  skip: true  # [osx]
  run_exports:
    - {{ pin_subpackage("rdock", max_pin=None) }}

requirements:
  build:
    - {{ compiler('cxx') }}
    - make
    - pkg-config
    - clangdev  # [osx]
    - llvmlite  # [osx]
  host:
    - popt
  run:
    - numpy >=1,<2
    - openbabel >=3,<4
    - perl
    - pytest
    - python >=3.10,<3.13

test:
  commands:
    - rbdock --help
    - rbcavity --help

about:
  home: "https://rdock.github.io"
  summary: "A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids."
  description: |
    rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids.
    It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
  license: "LGPL-3.0-or-later"
  license_family: LGPL
  license_file: "license.txt"
  dev_url: "https://github.com/CBDD/rDock"
  doc_url: "https://rdock.github.io/documentation"

extra:
  additional-platforms:
    - linux-aarch64
  identifiers:
    - doi:10.1371/journal.pcbi.1003571
    - usegalaxy-eu:rdock_rbdock
  recipe-maintainers:
    - eunos-1128
