meta.yaml

{% set name = "csb-pandora" %}
{% set version = "2.1.0-beta" %}
{% set build_number = "0" %}

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

source:
  git_rev:
  git_url: git@github.com:X-lab-3D/PANDORA.git
  git_tag: master
  #path: .

build:
  number: {{ build_number }}
  entry_points:
    - pandora-fetch = PANDORA.cmd_pandora:cmd_install_database
    - pandora-create = PANDORA.cmd_pandora:cmd_create_database
    - pandora-run = PANDORA.cmd_pandora:cmd_run_pandora
    - pandora-wrapper = PANDORA.cmd_pandora:cmd_run_wrapper
    
  script: "{{ PYTHON }} setup.py install --single-version-externally-managed --record=record.txt"
  #script: {{ PYTHON }} -m pip install . -vv --no-deps --ignore-installed

requirements:
  build:
    - python=3.11
    - setuptools
    - pip
  host:
    - python=3.11

  run:
    - biopython
    - modeller
    - muscle=5.1
    - blast=2.10
    - numpy
    - numpy-base
    - pip
    - python=3.11
    - setuptools
    - joblib
    - pandas
    - python-dateutil
    - urllib3=1.26.14

about:
  home: https://github.com/X-lab-3D/PANDORA/blob/master/README.md
  license: Apache License 2.0
  summary: "PANDORA is anchor restrained modelling pipeline for generating peptide-MHC structures."
  doc_ulr: https://csb-pandora.readthedocs.io/en/latest/?badge=latest