Merge pull request #25 from mcs07/24-metal-fluorine

Fix mistake in metal SMARTS
mcs07 · Apr 10, 2018 · 45e0caf · 45e0caf
2 parents 26179ca + 5d221ee
commit 45e0caf
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/molvs/metal.py b/molvs/metal.py
@@ -30,7 +30,7 @@ def __init__(self):
         log.debug('Initializing MetalDisconnector')
         # Initialize SMARTS to identify relevant substructures
         # TODO: Use atomic numbers instead of element symbols in SMARTS to allow for isotopes?
-        self._metal_nof = Chem.MolFromSmarts('[Li,Na,K,Rb,Cs,F,Be,Mg,Ca,Sr,Ba,Ra,Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Al,Ga,Y,Zr,Nb,Mo,Tc,Ru,Rh,Pd,Ag,Cd,In,Sn,Hf,Ta,W,Re,Os,Ir,Pt,Au,Hg,Tl,Pb,Bi]~[N,O,F]')
+        self._metal_nof = Chem.MolFromSmarts('[Li,Na,K,Rb,Cs,Fr,Be,Mg,Ca,Sr,Ba,Ra,Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Al,Ga,Y,Zr,Nb,Mo,Tc,Ru,Rh,Pd,Ag,Cd,In,Sn,Hf,Ta,W,Re,Os,Ir,Pt,Au,Hg,Tl,Pb,Bi]~[N,O,F]')
         self._metal_non = Chem.MolFromSmarts('[Al,Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Y,Zr,Nb,Mo,Tc,Ru,Rh,Pd,Ag,Cd,Hf,Ta,W,Re,Os,Ir,Pt,Au]~[B,C,Si,P,As,Sb,S,Se,Te,Cl,Br,I,At]')
 
     def __call__(self, mol):