From 9094acef592a3e39fae0966a415aeae1cd43b0d1 Mon Sep 17 00:00:00 2001
From: jessbade <jessicabade01@gmail.com>
Date: Fri, 23 Feb 2024 10:44:46 -0800
Subject: [PATCH] Add tinkerxyz reference lookup function

---
 isicle/utils.py | 16 ++++++++++++----
 1 file changed, 12 insertions(+), 4 deletions(-)

diff --git a/isicle/utils.py b/isicle/utils.py
index c6754b3..c82a27e 100644
--- a/isicle/utils.py
+++ b/isicle/utils.py
@@ -5,6 +5,7 @@
 from importlib import resources
 import shutil
 import tempfile
+from ast import literal_eval
 
 
 def safelist(x):
@@ -130,6 +131,13 @@ def tinker_lookup():
     return pd.read_csv(path, sep="\t")
 
 
+def tinkerxyz_lookup():
+    path = resources.files("isicle") / "resources/tinkerxyz_lookup.tsv"
+    df = pd.read_csv(path, sep="\t", index_col=[0, 1])
+    df["lookup"] = df["lookup"].apply(lambda x: literal_eval(x))
+    return df
+
+
 def gettempdir():
     """
     Return the name of the directory used for temporary files.
@@ -140,16 +148,16 @@ def gettempdir():
         Path to temporary directory.
 
     """
-    
-    root = os.path.join(tempfile.gettempdir(), 'isicle')
+
+    root = os.path.join(tempfile.gettempdir(), "isicle")
     os.makedirs(root, exist_ok=True)
-    
+
     return root
 
 
 def mkdtemp(prefix=None, suffix=None):
     """
-    An ISiCLE-specific wrapper of :func:`~tempfile.mkdtemp` to create a 
+    An ISiCLE-specific wrapper of :func:`~tempfile.mkdtemp` to create a
     temporary directory for temporary ISiCLE files. The temporary directory
     is not automatically removed.