Merge pull request #15 from hechth/8_conda

Added scripts to create conda environments to build and develop the package, as well as a recipe.

conda/environment-build.yaml

@@ -0,0 +1,10 @@
+name: recetox-xmsannotator-build
+channels:
+  - conda-forge
+  - bioconda
+  - defaults
+dependencies:
+  - anaconda-client
+  - conda-build
+  - conda-verify
+  - r-base

conda/environment-dev.yaml

@@ -0,0 +1,22 @@
+name: recetox-xmsannotator-dev
+channels:
+  - conda-forge
+  - bioconda
+  - defaults
+dependencies:
+  - r-base >= 3.5
+  - boost-cpp
+  - r-biocmanager
+  - r-flashclust
+  - r-plyr
+  - r-wgcna
+  - r-tidyr
+  - r-purrr
+  - r-tibble
+  - r-dplyr >= 1.0.0
+  - r-rcpp >= 0.11.0
+  - r-arrow >= 3.0.0
+  - bioconductor-rhdf5
+  - r-data.table
+  - r-testthat >= 3.0.0
+  - r-readr

conda/meta.yaml

@@ -0,0 +1,56 @@
+{% set name = "recetox-xMSannotator" %}
+{% set version = "2.0.1" %}
+{% set github = "https://github.com/recetox/recetox-xMSannotator" %}
+
+package:
+  name: "r-{{ name|lower }}"
+  version: "{{ version }}"
+
+source:
+  path: ../xmsannotator
+
+build:
+  number: 0
+  noarch: generic
+  rpaths:
+    - lib/
+    - lib/R/lib/
+  script: R CMD INSTALL --build .
+
+
+requirements:
+  host:
+    - r-base >=3.5
+    - r-dplyr >=1.0.0
+    - r-flashclust
+    - r-wgcna
+    - r-tidyr
+    - r-purrr
+    - r-tibble
+  run:
+    - r-base >=3.5
+    - r-dplyr
+    - r-flashclust
+    - r-wgcna
+    - r-tidyr
+    - r-purrr
+    - r-tibble
+    - r-data.table
+    - bioconductor-rhdf5
+    - r-rcpp >=0.11.0
+    - r-arrow >=3.0.0
+
+test:
+  commands:
+    - $R -e "library(xmsannotator)"
+
+about:
+  home: "{{ github }}"
+  license: GPL2.0
+  summary: Annotate peak intensity table with compounds from the compounds database. A heavily modified fork of the original xMSannotator by Karan Uppal.
+
+extra:
+  maintainers:
+    - RECETOX/conda
+  identifiers:
+    - doi:10.1021/acs.analchem.6b01214