def Initialize(self, db):
from pygibbs.unified_group_contribution import UnifiedGroupContribution
ugc = UnifiedGroupContribution(db)
ugc.LoadGroups(FromDatabase=True)
ugc.LoadObservations(FromDatabase=True)
ugc.LoadGroupVectors(FromDatabase=True)
ugc.LoadData(FromDatabase=True)
ugc.init()
self.groups_data = ugc.groups_data
self.group_decomposer = ugc.group_decomposer
result_dict = ugc._GetContributionData(ugc.S.copy(), ugc.cids,
ugc.b.copy(), ugc.anchored)
self.g_pgc = result_dict['group_contributions']
self.P_L_pgc = result_dict['pgc_conservations']
def Initialize(self, db):
from pygibbs.unified_group_contribution import UnifiedGroupContribution
ugc = UnifiedGroupContribution(db)
ugc.LoadGroups(FromDatabase=True)
ugc.LoadObservations(FromDatabase=True)
ugc.LoadGroupVectors(FromDatabase=True)
ugc.LoadData(FromDatabase=True)
ugc.init()
self.groups_data = ugc.groups_data
self.group_decomposer = ugc.group_decomposer
result_dict = ugc._GetContributionData(ugc.S.copy(), ugc.cids,
ugc.b.copy(), ugc.anchored)
self.g_pgc = result_dict['group_contributions']
self.P_L_pgc = result_dict['pgc_conservations']
def CalculateThermo():
options, _ = MakeOpts().parse_args(sys.argv)
if options.csv_output_filename is not None:
out_fp = open(options.csv_output_filename, 'w')
print "writing results to %s ... " % options.csv_output_filename
else:
out_fp = sys.stdout
csv_writer = csv.writer(out_fp)
csv_writer.writerow(['ID', 'error', 'nH', 'nMg', 'charge', 'dG0', 'kernel'])
db = SqliteDatabase('../res/gibbs.sqlite', 'w')
ugc = UnifiedGroupContribution(db)
ugc.LoadGroups(True)
ugc.LoadObservations(True)
ugc.LoadGroupVectors(True)
ugc.LoadData(True)
result_dict = ugc._GetContributionData(ugc.S.copy(), ugc.cids,
ugc.b.copy(), ugc.anchored)
g_pgc = result_dict['group_contributions']
P_L_pgc = result_dict['pgc_conservations']
sdfile = pybel.readfile("sdf", options.sdf_input_filename)
for m in sdfile:
try:
try:
mol = Molecule.FromOBMol(m.OBMol)
except OpenBabelError:
raise UnknownReactionEnergyError("Cannot convert to OBMol object")
mol.title = m.title
mol.RemoveHydrogens()
if mol.GetNumAtoms() > 200:
raise UnknownReactionEnergyError("Compound contains more than 200 atoms (n = %d)" % mol.GetNumAtoms())
try:
decomposition = ugc.group_decomposer.Decompose(mol,
ignore_protonations=False, strict=True)
except GroupDecompositionError:
raise UnknownReactionEnergyError("cannot decompose")
groupvec = decomposition.AsVector()
gv = np.matrix(groupvec.Flatten())
dG0 = float(g_pgc * gv.T)
nH = decomposition.Hydrogens()
nMg = decomposition.Magnesiums()
ker = list((P_L_pgc * gv.T).round(10).flat)
try:
diss_table = mol.GetDissociationTable()
diss_table.SetFormationEnergyByNumHydrogens(
dG0=dG0, nH=nH, nMg=nMg)
except MissingDissociationConstantError:
raise UnknownReactionEnergyError("missing pKa data")
pmap = diss_table.GetPseudoisomerMap()
for p_nH, p_z, p_nMg, p_dG0 in pmap.ToMatrix():
csv_writer.writerow([m.title, None, p_nH, p_z, p_nMg, round(p_dG0, 1), str(ker)])
except UnknownReactionEnergyError as e:
csv_writer.writerow([m.title, str(e), None, None, None, None, None])
out_fp.flush()
def CalculateThermo():
options, _ = MakeOpts().parse_args(sys.argv)
if options.csv_output_filename is not None:
out_fp = open(options.csv_output_filename, 'w')
print "writing results to %s ... " % options.csv_output_filename
else:
out_fp = sys.stdout
csv_writer = csv.writer(out_fp)
csv_writer.writerow(
['ID', 'error', 'nH', 'nMg', 'charge', 'dG0', 'kernel'])
db = SqliteDatabase('../res/gibbs.sqlite', 'w')
ugc = UnifiedGroupContribution(db)
ugc.LoadGroups(True)
ugc.LoadObservations(True)
ugc.LoadGroupVectors(True)
ugc.LoadData(True)
result_dict = ugc._GetContributionData(ugc.S.copy(), ugc.cids,
ugc.b.copy(), ugc.anchored)
g_pgc = result_dict['group_contributions']
P_L_pgc = result_dict['pgc_conservations']
sdfile = pybel.readfile("sdf", options.sdf_input_filename)
for m in sdfile:
try:
try:
mol = Molecule.FromOBMol(m.OBMol)
except OpenBabelError:
raise UnknownReactionEnergyError(
"Cannot convert to OBMol object")
mol.title = m.title
mol.RemoveHydrogens()
if mol.GetNumAtoms() > 200:
raise UnknownReactionEnergyError(
"Compound contains more than 200 atoms (n = %d)" %
mol.GetNumAtoms())
try:
decomposition = ugc.group_decomposer.Decompose(
mol, ignore_protonations=False, strict=True)
except GroupDecompositionError:
raise UnknownReactionEnergyError("cannot decompose")
groupvec = decomposition.AsVector()
gv = np.matrix(groupvec.Flatten())
dG0 = float(g_pgc * gv.T)
nH = decomposition.Hydrogens()
nMg = decomposition.Magnesiums()
ker = list((P_L_pgc * gv.T).round(10).flat)
try:
diss_table = mol.GetDissociationTable()
diss_table.SetFormationEnergyByNumHydrogens(dG0=dG0,
nH=nH,
nMg=nMg)
except MissingDissociationConstantError:
raise UnknownReactionEnergyError("missing pKa data")
pmap = diss_table.GetPseudoisomerMap()
for p_nH, p_z, p_nMg, p_dG0 in pmap.ToMatrix():
csv_writer.writerow([
m.title, None, p_nH, p_z, p_nMg,
round(p_dG0, 1),
str(ker)
])
except UnknownReactionEnergyError as e:
csv_writer.writerow(
[m.title, str(e), None, None, None, None, None])
out_fp.flush()
import os, sys
orig_dir = os.getcwd()
pygibbs_path, _ = os.path.split(orig_dir)
src_path, _ = os.path.split(pygibbs_path)
os.chdir(src_path)
print src_path
sys.path.append(src_path)
import numpy as np
from pygibbs.unified_group_contribution import UnifiedGroupContribution
from toolbox.database import SqliteDatabase
db = SqliteDatabase('../res/gibbs.sqlite', 'r')
ugc = UnifiedGroupContribution(db)
ugc.LoadGroups(FromDatabase=True)
ugc.LoadObservations(FromDatabase=True)
ugc.LoadGroupVectors(FromDatabase=True)
ugc.LoadData(FromDatabase=True)
ugc.init()
result_dict = ugc._GetContributionData(ugc.S.copy(), ugc.cids,
ugc.b.copy(), ugc.anchored)
g_pgc = result_dict['group_contributions']
P_L_pgc = result_dict['pgc_conservations']
os.chdir(orig_dir)
print os.getcwd()
np.save('g_pgc.gz', g_pgc)
np.save('P_L_g_pgc.gz', P_L_pgc)
import os, sys
orig_dir = os.getcwd()
pygibbs_path, _ = os.path.split(orig_dir)
src_path, _ = os.path.split(pygibbs_path)
os.chdir(src_path)
print src_path
sys.path.append(src_path)
import numpy as np
from pygibbs.unified_group_contribution import UnifiedGroupContribution
from toolbox.database import SqliteDatabase
db = SqliteDatabase('../res/gibbs.sqlite', 'r')
ugc = UnifiedGroupContribution(db)
ugc.LoadGroups(FromDatabase=True)
ugc.LoadObservations(FromDatabase=True)
ugc.LoadGroupVectors(FromDatabase=True)
ugc.LoadData(FromDatabase=True)
ugc.init()
result_dict = ugc._GetContributionData(ugc.S.copy(), ugc.cids, ugc.b.copy(),
ugc.anchored)
g_pgc = result_dict['group_contributions']
P_L_pgc = result_dict['pgc_conservations']
os.chdir(orig_dir)
print os.getcwd()
np.save('g_pgc.gz', g_pgc)
np.save('P_L_g_pgc.gz', P_L_pgc)