Add im-pipelines

recipes/im-pipelines/meta.yaml

@@ -0,0 +1,75 @@
+{% 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