diff --git a/data/families/hydrolysis.py b/data/families/hydrolysis.py deleted file mode 100644 index 4b6d8f4b3d..0000000000 --- a/data/families/hydrolysis.py +++ /dev/null @@ -1,62 +0,0 @@ -name = "hydrolysis/groups" -shortDesc = u"hydrolysis" -longDesc = u""" -A generic bimolecular hydrolysis reaction: AB + H2O <=> AH + BOH - -R1(*1)[O/N](*3)R2(*2) + H(*4)O(*5)H <=> R1(*1)[O/N](*3)H(*4) + R2(*2)O(*5)H - - - - -Make sure whether we need a double bond between R1 and O (/N) -not only C, also P (phosphoesther) - - - -""" - -template(reactants=["R1ONR2", "H2O"], products=["R1ONH", "R2OH"], ownReverse=False) - -reverse = "condensation" - -reversible = True - -recipe(actions=[ - ['BREAK_BOND', '*3', 1, '*2'], - ['BREAK_BOND', '*4', 1, '*5'], - ['FORM_BOND', '*3', 1, '*4'], - ['FORM_BOND', '*2', 1, '*5'], -]) - -entry( - index = 0, - label = "R1ONR2", - group = -""" -1 *1 R!H u0 p0 c0 {2,S} -2 *3 [O2s,N3s] u0 p[1,2] c0 {1,S} {3,S} -3 *2 R!H u0 p0 c0 {2,S} -""", - kinetics = None, -) - -entry( - index = 1, - label = "H2O", - group = -""" -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *5 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -""", - kinetics = None, -) - - -tree( -""" -L1: R1ONR2 -L1: H2O -""" -) -