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[ci skip] Merge PR 22348
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Merge PR bioconda#22348, commits were: 
 * Update meta.yaml
 * Merge pull request #2 from bioconda/master

upstream
 * Create meta.yaml
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simonbray authored May 27, 2020
1 parent 28c3c91 commit 68f3617
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75 changes: 75 additions & 0 deletions recipes/im-pipelines/meta.yaml
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{% set name = "im-pipelines" %}
{% set version = "1.0.0" %}

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

source:
url: https://github.com/InformaticsMatters/pipelines/archive/{{ version }}.tar.gz
sha256: ae46aa054ee79b2e93f343e06c3be5e62abe723643880247bb01a2aa79db2ccb

build:
number: 0
noarch: python
script: "{{ PYTHON }} -m pip install src/python -vv"
entry_points:
- cluster_butina_matrix=pipelines.rdkit.cluster_butina_matrix:main
- cluster_butina=pipelines.rdkit.cluster_butina:main
- conformers=pipelines.rdkit.conformers:main
- max_min_picker=pipelines.rdkit.max_min_picker:main
- o3dAlign=pipelines.rdkit.o3dAlign:main
- pbf_ev=pipelines.rdkit.pbf_ev:main
- rxn_maker=pipelines.rdkit.rxn_maker:main
- rxn_selector=pipelines.rdkit.rxn_selector:main
- rxn_smarts_filter=pipelines.rdkit.rxn_smarts_filter:main
- screen_multi=pipelines.rdkit.screen_multi:main
- screen=pipelines.rdkit.screen:main
- standardize=pipelines.rdkit.standardize:main
- sucos=pipelines.rdkit.sucos:main
- obabel_prepare_pdb=pipelines.docking.obabel_prepare_pdb:main
- plip=pipelines.docking.plip:main
- smog2016=pipelines.docking.smog2016:main
- pk_tmax_cmax_sim=pipelines.dmpk.pk_tmax_cmax_sim:main

requirements:
host:
- python
- pip
run:
- python
- im-pipelines-utils
- im-pipelines-utils-rdkit
- matplotlib-base
- molvs

test:
commands:
- cluster_butina_matrix -h
- cluster_butina -h
- conformers -h
- max_min_picker -h
- o3dAlign -h
- pbf_ev -h
- rxn_maker -h
- rxn_selector -h
- rxn_smarts_filter -h
- screen_multi -h
- screen -h
- standardize -h
- sucos -h
- obabel_prepare_pdb -h
- plip -h
- smog2016 -h
- pk_tmax_cmax_sim -h

about:
home: https://github.com/InformaticsMatters/pipelines
license: Apache-2.0
license_family: Apache
license_file: LICENSE
summary: 'Components for cheminformatics and computational chemistry from InformaticsMatters.'

extra:
recipe-maintainers:
- simonbray

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