From 3245deeba5aa2eba7d536f61021aea53237b35fd Mon Sep 17 00:00:00 2001
From: Simon Bray <32272674+simonbray@users.noreply.github.com>
Date: Thu, 9 Apr 2020 09:08:59 +0200
Subject: [PATCH] [ci skip] Merge PR 21400

Merge PR #21400, commits were:
 * update sha256sum
 * Update meta.yaml
 * Merge pull request #1 from bioconda/master

Update fork
 * Create meta.yaml
---
 recipes/openduck/meta.yaml | 47 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 47 insertions(+)
 create mode 100644 recipes/openduck/meta.yaml

diff --git a/recipes/openduck/meta.yaml b/recipes/openduck/meta.yaml
new file mode 100644
index 0000000000000..04b1ff55dd7d0
--- /dev/null
+++ b/recipes/openduck/meta.yaml
@@ -0,0 +1,47 @@
+{% set name = "duck" %}
+{% set version = "v0.1.1" %}
+
+package:
+  name: openduck
+  version: {{ version }}
+
+source:
+  url: https://github.com/galaxycomputationalchemistry/{{ name }}/archive/{{ version }}.tar.gz
+  sha256: 0545b72c01139449e9b562084bae838f3394534936f01b796d172daff1d52532
+
+build:
+  number: 0
+  noarch: python
+  script: "{{ PYTHON }} -m pip install . -vv"
+  entry_points:
+    - get_wqb = scripts.get_wqb:main
+    - duck_chunk=scripts.duck_chunk:main
+    - duck_prepare_sys=scripts.duck_prepare_sys:main
+    - duck_smd_runs=scripts.duck_smd_runs:main
+
+requirements:
+  host:
+    - python
+    - pip
+  run:
+    - python
+    - rdkit
+    - cudatoolkit
+
+test:
+  commands:
+    - duck_smd_runs -h
+    - duck_prepare_sys -h
+    - duck_chunk -h
+    - get_wqb -h
+
+about:
+  home: https://github.com/galaxycomputationalchemistry/duck
+  license: Apache 2.0
+  license_family: Apache
+  license_file: LICENSE
+  summary: Open source library for dynamic undocking (DUck)
+
+extra:
+  recipe-maintainers:
+    - simonbray