# This file created by conda-build 24.7.1
# meta.yaml template originally from:
# /opt/recipe, last modified Sat Jun 28 04:20:36 2025
# ------------------------------------------------

package:
  name: rdock
  version: 24.04.204_legacy
source:
  patches:
    - 0001-RbtTypes.patch
    - NMObjective.h.patch
  sha256: cf5bf35d60254ae74c45f0c5ed3050513bbc8ae8df9c665157eb26f6b5a33d16
  url: https://github.com/CBDD/rdock/archive/refs/tags/v24.04.204-legacy.tar.gz
build:
  number: '3'
  run_exports:
    - rdock >=24.4.204.0legacy
  string: h163da20_3
requirements:
  build:
    - _openmp_mutex 4.5 2_gnu
    - binutils_impl_linux-aarch64 2.43 h4c662bb_5
    - binutils_linux-aarch64 2.43 hf1166c9_5
    - bzip2 1.0.8 h68df207_7
    - gcc_impl_linux-aarch64 13.3.0 h80a1502_2
    - gcc_linux-aarch64 13.3.0 h1cd514b_11
    - gxx_impl_linux-aarch64 13.3.0 h7eae8fb_2
    - gxx_linux-aarch64 13.3.0 h2864abd_11
    - kernel-headers_linux-aarch64 4.18.0 h05a177a_18
    - ld_impl_linux-aarch64 2.43 h80caac9_5
    - libffi 3.4.6 he21f813_1
    - libgcc 15.1.0 he277a41_3
    - libgcc-devel_linux-aarch64 13.3.0 h0c07274_102
    - libgcc-ng 15.1.0 he9431aa_3
    - libglib 2.84.2 hc022ef1_0
    - libgomp 15.1.0 he277a41_3
    - libiconv 1.18 hc99b53d_1
    - libsanitizer 13.3.0 ha58e236_2
    - libstdcxx 15.1.0 h3f4de04_3
    - libstdcxx-devel_linux-aarch64 13.3.0 h0c07274_102
    - libzlib 1.3.1 h86ecc28_2
    - make 4.4.1 h2a6d0cb_2
    - pcre2 10.45 hf4ec17f_0
    - pkg-config 0.29.2 hce167ba_1009
    - sysroot_linux-aarch64 2.17 h68829e0_18
    - tzdata 2025b h78e105d_0
  host:
    - _openmp_mutex 4.5 2_gnu
    - libgcc 15.1.0 he277a41_3
    - libgcc-ng 15.1.0 he9431aa_3
    - libgomp 15.1.0 he277a41_3
    - libiconv 1.18 hc99b53d_1
    - libstdcxx 15.1.0 h3f4de04_3
    - popt 1.16 h57fc80e_2002
  run:
    - libgcc >=13
    - libstdcxx >=13
    - numpy >=1,<2
    - openbabel >=3,<4
    - perl
    - popt >=1.16,<2.0a0
    - pytest
    - python >=3.10,<3.13
test:
  commands:
    - rbdock --help
    - rbcavity --help
about:
  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.

    '
  dev_url: https://github.com/CBDD/rDock
  doc_url: https://rdock.github.io/documentation
  home: https://rdock.github.io
  license: LGPL-3.0-or-later
  license_family: LGPL
  license_file: license.txt
  summary: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins
    and Nucleic Acids.
extra:
  additional-platforms:
    - linux-aarch64
  copy_test_source_files: true
  final: true
  identifiers:
    - doi:10.1371/journal.pcbi.1003571
    - usegalaxy-eu:rdock_rbdock
  recipe-maintainers:
    - eunos-1128
