Merge pull request #4186 from MDAnalysis/rdkit-pypi

Add rdkit and parmed to pyproject.toml
MDAnalysis · Jul 3, 2023 · 1b7d322 · 1b7d322
2 parents 69a00ad + da2d04c
commit 1b7d322
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diff --git a/package/pyproject.toml b/package/pyproject.toml
@@ -76,9 +76,11 @@ extra_formats = [
     "netCDF4>=1.0",
     "h5py>=2.10",
     "chemfiles>=0.10",
+    "parmed",
     "pyedr>=0.7.0",
     "pytng>=0.2.3",
     "gsd>3.0.0",
+    "rdkit>=2020.03.1",
 ]
 analysis = [
     "seaborn",

diff --git a/package/setup.py b/package/setup.py
@@ -654,6 +654,8 @@ def long_description(readme):
                   'chemfiles>=0.10',  # multiple formats supported by chemfiles
                   'pyedr>=0.7.0',  # EDR files for the EDR AuxReader
                   'gsd>3.0.0', # GSD
+                  'rdkit>=2020.03.1', # RDKit converter
+                  'parmed', # ParmEd converter
                   ],
               'analysis': [
                   'seaborn',  # for annotated heat map and nearest neighbor