From dae4dae8b57bcf1e0f9ffc467c4c2f98a01c430e Mon Sep 17 00:00:00 2001
From: Nikhil Shenoy <nikhilshenoy98@gmail.com>
Date: Wed, 11 Oct 2023 22:31:55 +0000
Subject: [PATCH] Added __init__ and qmugs remove hs fix

---
 src/openqdc/__init__.py          | 0
 src/openqdc/datasets/__init__.py | 7 ++++---
 src/openqdc/datasets/qmugs.py    | 2 +-
 3 files changed, 5 insertions(+), 4 deletions(-)
 create mode 100644 src/openqdc/__init__.py

diff --git a/src/openqdc/__init__.py b/src/openqdc/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/src/openqdc/datasets/__init__.py b/src/openqdc/datasets/__init__.py
index 7e1811e..9c17922 100644
--- a/src/openqdc/datasets/__init__.py
+++ b/src/openqdc/datasets/__init__.py
@@ -1,24 +1,25 @@
+from .ani import ANI1, ANI1CCX, ANI1X
 from .comp6 import COMP6
 from .gdml import GDML
 from .geom import GEOM
 from .iso_17 import ISO17
 from .molecule3d import Molecule3D
-from .nabladft import NablaDFT
 from .orbnet_denali import OrbnetDenali
 from .qmugs import QMugs
 from .sn2_rxn import SN2RXN
 from .spice import Spice
 
 __all__ = [
+    "ANI1",
+    "ANI1CCX",
+    "ANI1X",
     "Spice",
     "GEOM",
     "QMugs",
-    "NablaDFT",
     "ISO17",
     "COMP6",
     "GDML",
     "Molecule3D",
-    "NablaDFT",
     "OrbnetDenali",
     "QMugs",
     "SN2RXN",
diff --git a/src/openqdc/datasets/qmugs.py b/src/openqdc/datasets/qmugs.py
index d15d83b..62bc3b0 100644
--- a/src/openqdc/datasets/qmugs.py
+++ b/src/openqdc/datasets/qmugs.py
@@ -12,7 +12,7 @@
 
 def read_mol(mol_dir):
     filenames = glob(p_join(mol_dir, "*.sdf"))
-    mols = [dm.read_sdf(f)[0] for f in filenames]
+    mols = [dm.read_sdf(f, remove_hs=False)[0] for f in filenames]
     n_confs = len(mols)
 
     if len(mols) == 0: