tyche-core 0.1.0__py3-none-any.whl

tyche/__init__.py

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+#!/usr/bin/env python
+
+"""
+TYCHE: exhaustive randomization of SMILES and SELFIES strings
+
+TYCHE is a lightweight implementation on top of the SELFIES package that
+allows to perform exhaustive randomization of SMILES strings. It randomizes
+the spanning tree, the starting node, the branch priorities, the kekulization
+and the stereochemical labels.
+
+The code presented here is a concrete application of TYCHE in chemistry, for
+generating synonymous string representations.
+
+    Typical usage example:
+        import tyche as tc
+
+        benzene = r'C1=CC=CC=C1'
+        benzene_randomized = tc.randomize_smiles(benzene)
+
+For comments, bug reports or feature ideas, please send an email to
+r.pollice@rug.nl
+"""
+
+__version__ = "0.1.0"
+
+# Define the __all__ variable
+__all__ = ["randomize", "main", "randomize_smiles_tyche"]
+
+# Define up-imports
+from tyche.randomize import randomize_smiles
+from tyche.randomize import randomize_smiles_tyche

tyche/exceptions.py

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+class KekulizationError(Exception):
+    """Exception raised by :func:`tyche.randomize_smiles`.
+    """
+
+    pass

tyche/main.py

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+import argparse as ap
+
+import selfies as sf
+
+from tyche.randomize import randomize_smiles
+
+
+def main():
+    """Main function to use TYCHE as a command line tool
+    """
+    
+    # parse arguments
+    parser = ap.ArgumentParser()
+    parser.add_argument("smiles", type=str, help="SMILES string to be randomized.")
+    parser.add_argument("--selfies_output", type=bool, default=False, required=False, help="Toggle SELFIES string output.")
+    arguments = parser.parse_args()
+    
+    # generate randomized smiles
+    randomized_smiles = randomize_smiles(arguments.smiles)
+    
+    # print output
+    if arguments.selfies_output:
+        # print SELFIES output
+        print(sf.encoder(randomized_smiles))
+    else:
+        # print SMILES output
+        print(randomized_smiles)
+    
+    return 
+    
+
+if __name__ == "__main__":
+    main()