#sparse_reaction = {13:-1, 1:-1, 9:2} #sparse_reaction = {36:-1, 3981:1} #sparse_reaction = {6:-1, 143:-1, 234:1, 5:1} #sparse_reaction = {1:-1, 499:-1, 603:1, 86:1} #sparse_reaction = {1:-1, 6:-1, 311:-1, 288:1, 5:1, 80:2, 26:1} #sparse_reaction = {408:-1, 6:-1, 4092:1, 5:1} #sparse_reaction = {588:-1, 1:-1, 114:1, 9:1} #sparse_reaction = {1:-1, 3:-1, 149:-1, 288:1, 4:1, 80:2, 22:1} react = Reaction("reaction", {408:-1, 6:-1, 4092:1, 5:1}) #sys.stdout.write("The dG0_r of PPi + H20 <=> 2 Pi: \n\n") react.Balance() print react.FullReactionString() sys.stdout.write("%5s | %5s | %6s | %6s\n" % ("pH", "I", "T", "dG0_r")) for pH in np.arange(5, 10.01, 0.25): H_withpka.pH = pH sys.stdout.write("%5.2f | %5.2f | %6.1f | %6.2f\n" % (H_withpka.pH, H_withpka.I, H_withpka.T, react.PredictReactionEnergy(H_withpka))) for cid in react.get_cids(): print '-'*50 print "C%05d - %s:" % (cid, H_withpka.kegg.cid2name(cid)) print H_withpka.kegg.cid2inchi(cid) print "Pseudoisomers:\n", H_withpka.cid2PseudoisomerMap(cid) print "dG0'_f = %.1f kJ/mol" % H_withpka.cid2PseudoisomerMap(cid).Transform(pH=7, I=0, pMg=10, T=298.15) print "dG0_f = %.1f kJ/mol" % H_nopka.cid2PseudoisomerMap(cid).Transform(pH=7, I=0, pMg=10, T=298.15) print "Dissociations:\n", H_withpka.dissociation.GetDissociationTable(cid)
#sparse_reaction = {1:-1, 499:-1, 603:1, 86:1} #sparse_reaction = {1:-1, 6:-1, 311:-1, 288:1, 5:1, 80:2, 26:1} #sparse_reaction = {408:-1, 6:-1, 4092:1, 5:1} #sparse_reaction = {588:-1, 1:-1, 114:1, 9:1} #sparse_reaction = {1:-1, 3:-1, 149:-1, 288:1, 4:1, 80:2, 22:1} react = Reaction("reaction", {408: -1, 6: -1, 4092: 1, 5: 1}) #sys.stdout.write("The dG0_r of PPi + H20 <=> 2 Pi: \n\n") react.Balance() print react.FullReactionString() sys.stdout.write("%5s | %5s | %6s | %6s\n" % ("pH", "I", "T", "dG0_r")) for pH in np.arange(5, 10.01, 0.25): H_withpka.pH = pH sys.stdout.write("%5.2f | %5.2f | %6.1f | %6.2f\n" % (H_withpka.pH, H_withpka.I, H_withpka.T, react.PredictReactionEnergy(H_withpka))) for cid in react.get_cids(): print '-' * 50 print "C%05d - %s:" % (cid, H_withpka.kegg.cid2name(cid)) print H_withpka.kegg.cid2inchi(cid) print "Pseudoisomers:\n", H_withpka.cid2PseudoisomerMap(cid) print "dG0'_f = %.1f kJ/mol" % H_withpka.cid2PseudoisomerMap( cid).Transform(pH=7, I=0, pMg=10, T=298.15) print "dG0_f = %.1f kJ/mol" % H_nopka.cid2PseudoisomerMap( cid).Transform(pH=7, I=0, pMg=10, T=298.15) print "Dissociations:\n", H_withpka.dissociation.GetDissociationTable( cid)