use this object to select a mutant

deeprank/models/mutant.py

@@ -0,0 +1,33 @@
+
+
+class PdbMutantSelection:
+    """Refers to a mutant in a pdb file.
+
+    Args:
+        pdb_path (str): on disk file path to the pdb file
+        chain_id (str): chain within the pdb file, where the mutant is
+        residue_number (int): the identifying number of the residue within the protein chain
+        mutant_amino_acid (str): one letter code of the amino acid to place at this position
+    """
+
+    def __init__(self, pdb_path, chain_id, residue_number, mutant_amino_acid):
+        self._pdb_path = pdb_path
+        self._chain_id = chain_id
+        self._residue_number = residue_number
+        self._mutant_amino_acid = mutant_amino_acid
+
+    @property
+    def pdb_path(self):
+        return self._pdb_path
+
+    @property
+    def chain_id(self):
+        return self._chain_id
+
+    @property
+    def residue_number(self):
+        return self._residue_number
+
+    @property
+    def mutant_amino_acid(self):
+        return self._mutant_amino_acid

test/models/test_mutant.py

@@ -0,0 +1,21 @@
+from nose.tools import eq_
+
+from deeprank.models.mutant import PdbMutantSelection
+
+
+def test_instance():
+
+    pdb_path = "1AK4/decoys/1AK4_cm-it0_745.pdb"
+    chain_id = "A"
+    residue_number = 10
+    mutant_amino_acid = "Q"
+
+    selection = PdbMutantSelection(pdb_path, chain_id, residue_number, mutant_amino_acid)
+
+    eq_(selection.chain_id, chain_id)
+
+    eq_(selection.residue_number, residue_number)
+
+    eq_(selection.pdb_path, pdb_path)
+
+    eq_(selection.mutant_amino_acid, mutant_amino_acid)