ss-main: added first pass

Sulstice · Mar 31, 2022 · 8a8c5ed · 8a8c5ed
1 parent 99d8402
commit 8a8c5ed
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Showing 5 changed files with 57 additions and 9 deletions.
diff --git a/global_chem_extensions/global_chem_extensions/global_chem_extensions.py b/global_chem_extensions/global_chem_extensions/global_chem_extensions.py
@@ -17,11 +17,15 @@
 from global_chem_extensions.analysis_tools.drug_design_filters.drug_design_filters import DrugDesignFilters
 from global_chem_extensions.analysis_tools.node_pca_analysis.node_pca_analysis import PCAAnalysis
 
-# Adapters
+# Software Adapters
 
 from global_chem_extensions.software_adapters.pdf_adapter.molpdf_parser import MolPDFAdapter
 from global_chem_extensions.software_adapters.networkx_adapter.networkx_adapter import NetworkxAdapter
+from global_chem_extensions.software_adapters.smarts_visualizer.smarts_visualizer import SmartsVisualizer
 from global_chem_extensions.software_adapters.dimorphite_dl_adapter.dimorphite_dl import DimorphiteAdapter
+
+# Language Adapters
+
 from global_chem_extensions.language_adapters.amino_acid_converter.amino_acid_converter import AminoAcidConverter
 
 # Machine Learning
@@ -474,3 +478,20 @@ def initialize_cgenff_molecule(stream_file):
 
         return cgenff_molecule
 
+
+    @staticmethod
+    def visualize_smarts(smarts):
+
+        '''
+
+        Arguments:
+            smarts (String): Viusalize the SMARTS string
+
+        '''
+
+        visualizer = SmartsVisualizer(
+            smarts
+        )
+
+        return visualizer.get_image()
+
diff --git a/..._chem_extensions/software_adapters/smarts_pattern_visualizer/smarts_pattern_visualizer.py b/..._chem_extensions/software_adapters/smarts_pattern_visualizer/smarts_pattern_visualizer.py
diff --git a/...ers/smarts_pattern_visualizer/__init__.py → ...re_adapters/smarts_visualizer/__init__.py b/...ers/smarts_pattern_visualizer/__init__.py → ...re_adapters/smarts_visualizer/__init__.py
diff --git a/...xtensions/global_chem_extensions/software_adapters/smarts_visualizer/smarts_visualizer.py b/...xtensions/global_chem_extensions/software_adapters/smarts_visualizer/smarts_visualizer.py
@@ -0,0 +1,34 @@
+#!/usr/bin/env python3
+#
+# GlobalChemExtensions - SMARTS Pattern Visualizer
+#
+# ------------------------------------------------
+
+
+# Imports
+# -------
+
+import urllib
+import requests
+
+from rdkit import Chem
+from IPython.display import Image
+
+class SmartsVisualizer(object):
+
+    __version__ = '0.0.1'
+
+
+    def __init__(self,
+                 smarts_pattern
+        ):
+
+        self.smarts_pattern = smarts_pattern
+
+        self.base_url = "https://smarts.plus/smartsview/download_rest?"
+        self.url = self.base_url + f"smarts={self.smarts_pattern}"
+
+    def get_image(self):
+
+        res = requests.get(self.url)
+        return Image(res.content)
diff --git a/global_chem_extensions/setup.py b/global_chem_extensions/setup.py
@@ -36,7 +36,7 @@
 # ----
 setup(
     name="global_chem_extensions",
-    version="0.6.6",
+    version="0.7.5",
     packages=find_packages(),
     license='MPL 2.0',
     author="Suliman Sharif",