def test_remove_water_ions(self):
# Complex file name
fcomplex = "tests/data/pP38_lp38a_2x_complex.pdb"
# Read OEMol molecule
mol = oechem.OEMol()
with oechem.oemolistream(fcomplex) as ifs:
oechem.OEReadMolecule(ifs, mol)
clean_system = utils.strip_water_ions(mol)
prot, lig, wat, cofactors, lipids, metals, excipients = utils.split(
clean_system)
npa = prot.GetMaxAtomIdx()
nla = lig.GetMaxAtomIdx()
noa = excipients.GetMaxAtomIdx()
nwa = wat.GetMaxAtomIdx()
nlpa = lipids.GetMaxAtomIdx()
nma = metals.GetMaxAtomIdx()
nca = cofactors.GetMaxAtomIdx()
self.assertEqual(npa, 5629)
self.assertEqual(nla, 43)
self.assertEqual(noa, 0)
self.assertEqual(nwa, 0)
self.assertEqual(nlpa, 0)
self.assertEqual(nca, 0)
self.assertEqual(nma, 0)
def test_solvation_packmol_tip3p(self):
# Complex file name
fcomplex = "tests/data/Bace_protein.pdb"
# Read OEMol molecule
mol = oechem.OEMol()
with oechem.oemolistream(fcomplex) as ifs:
oechem.OEReadMolecule(ifs, mol)
# Solvate the system
solv_complex = packmol.oesolvate(mol,
density=1.0,
padding_distance=10.0,
distance_between_atoms=2.0,
solvents='tip3p',
molar_fractions='1.0',
geometry='box',
close_solvent=True,
salt='[Na+], [Cl-]',
salt_concentration=100.0,
neutralize_solute=True)
prot, lig, wat, other = utils.split(solv_complex)
npa = prot.GetMaxAtomIdx()
nla = lig.GetMaxAtomIdx()
noa = other.GetMaxAtomIdx()
nwa = wat.GetMaxAtomIdx()
self.assertEqual(npa, 6044)
self.assertEqual(nla, 0)
# Ions added to excipients
self.assertEqual(noa, 94)
# Water molecules added
self.assertEqual(nwa, 48279)
box_vectors = solv_complex.GetData('box_vectors')
box_vectors = data_utils.decodePyObj(box_vectors)
box_vectors = box_vectors.in_units_of(unit.nanometers)
self.assertAlmostEqual(box_vectors[0][0] / unit.nanometers,
8.23,
delta=0.01)
self.assertEqual(box_vectors[0][1] / unit.nanometers, 0.0)
self.assertEqual(box_vectors[0][2] / unit.nanometers, 0.0)
self.assertAlmostEqual(box_vectors[1][1] / unit.nanometers,
8.23,
delta=0.01)
self.assertEqual(box_vectors[1][0] / unit.nanometers, 0.0)
self.assertEqual(box_vectors[1][2] / unit.nanometers, 0.0)
self.assertAlmostEqual(box_vectors[2][2] / unit.nanometers,
8.23,
delta=0.01)
self.assertEqual(box_vectors[2][0] / unit.nanometers, 0.0)
self.assertEqual(box_vectors[2][1] / unit.nanometers, 0.0)
def test_solvation_packmol_components(self):
# Complex file name
fcomplex = "tests/data/Bace_protein.pdb"
# Read OEMol molecule
mol = oechem.OEMol()
with oechem.oemolistream(fcomplex) as ifs:
oechem.OEReadMolecule(ifs, mol)
# Solvate the system
solv_complex, solvent, salt, counter_ions = packmol.oesolvate(
mol,
density=1.0,
padding_distance=10.0,
distance_between_atoms=2.0,
solvents='tip3p',
molar_fractions='1.0',
geometry='box',
close_solvent=True,
salt='[Na+], [Cl-]',
salt_concentration=100.0,
neutralize_solute=True,
return_components=True)
prot, lig, wat, cofactors, lipids, metals, excipients = utils.split(
solv_complex)
npa = prot.GetMaxAtomIdx()
nla = lig.GetMaxAtomIdx()
noa = excipients.GetMaxAtomIdx()
nwa = wat.GetMaxAtomIdx()
nlpa = lipids.GetMaxAtomIdx()
nma = metals.GetMaxAtomIdx()
nca = cofactors.GetMaxAtomIdx()
self.assertEqual(npa, 6044)
self.assertEqual(nla, 0)
self.assertEqual(nlpa, 0)
self.assertEqual(nca, 0)
self.assertEqual(nma, 0)
# The Bace system has 19 water molecules
self.assertEqual(nwa, solvent.NumAtoms() + 19 * 3)
# The Bace system has the TLA excipient with 14 atoms
self.assertEqual(noa, salt.NumAtoms() + counter_ions.NumAtoms() + 14)
def test_splitter(self):
# Complex file name
flask_name = "tests/data/thrombin_flask.oeb"
# Read OEMol molecule
flask = oechem.OEMol()
with oechem.oemolistream(flask_name) as ifs:
oechem.OEReadMolecule(ifs, flask)
prot, lig, wat, cofactors, lipids, metals, excipients = utils.split(
flask, ligand_res_name='LIG')
self.assertEqual(prot.NumAtoms(), 4686)
self.assertEqual(lig.NumAtoms(), 52)
self.assertEqual(wat.NumAtoms(), 33783)
self.assertEqual(cofactors.NumAtoms(), 0)
self.assertEqual(lipids.NumAtoms(), 0)
self.assertEqual(metals.NumAtoms(), 0)
self.assertEqual(excipients.NumAtoms(), 25)
def process(self, record, port):
try:
mdrecord = MDDataRecord(record)
protein = mdrecord.get_protein
protein, ligand, water, exc = oeutils.split(protein,
ligand_res_name='LIG')
if protein.NumAtoms() == 0:
raise ValueError("The Protein Atom number is zero")
ligand = mdrecord.get_ligand
if self.opt['explicit_water']:
if self.opt['water_number'] != 0:
self.opt['Logger'].info(
"User selected number of waters: {}".format(
self.opt['water_number']))
nmax = self.opt['water_number']
else:
nmax = nmax_waters(protein, ligand, self.opt['cutoff'])
else:
self.opt['Logger'].info("MMPBSA Explicit Water set off")
nmax = 0
self.nwaters.append(nmax)
self.records.append(record)
except Exception as e:
print("Failed to complete", str(e), flush=True)
self.opt['Logger'].info('Exception {} {}'.format(
str(e), self.title))
self.log.error(traceback.format_exc())
self.failure.emit(record)
return
def test_solvation_packmol_components_None(self):
# Complex file name
fcomplex = "tests/data/Bace_protein.pdb"
# Read OEMol molecule
mol = oechem.OEMol()
with oechem.oemolistream(fcomplex) as ifs:
oechem.OEReadMolecule(ifs, mol)
# Solvate the system
solv_complex, solvent, salt, counter_ions = packmol.oesolvate(
mol,
density=1.0,
padding_distance=10.0,
distance_between_atoms=2.0,
solvents='tip3p',
molar_fractions='1.0',
geometry='box',
close_solvent=True,
salt='[Na+], [Cl-]',
salt_concentration=0.0,
neutralize_solute=False,
return_components=True)
prot, lig, wat, cofactors, lipids, metals, excipients = utils.split(
solv_complex)
npa = prot.GetMaxAtomIdx()
nla = lig.GetMaxAtomIdx()
self.assertEqual(npa, 6044)
self.assertEqual(nla, 0)
assert salt is None
assert counter_ions is None
def process(self, mol, port):
try:
# Split the complex in components in order to apply the FF
protein, ligand, water, excipients = oeommutils.split(
mol, ligand_res_name=self.opt['ligand_res_name'])
self.log.info(
"\nComplex name: {}\nProtein atom numbers = {}\nLigand atom numbers = {}\n"
"Water atom numbers = {}\nExcipients atom numbers = {}".format(
mol.GetTitle(), protein.NumAtoms(), ligand.NumAtoms(),
water.NumAtoms(), excipients.NumAtoms()))
# Unique prefix name used to output parametrization files
self.opt['prefix_name'] = mol.GetTitle()
oe_mol_list = []
par_mol_list = []
# Apply FF to the Protein
if protein.NumAtoms():
oe_mol_list.append(protein)
protein_structure = utils.applyffProtein(protein, self.opt)
par_mol_list.append(protein_structure)
# Apply FF to the ligand
if ligand.NumAtoms():
oe_mol_list.append(ligand)
ligand_structure = utils.applyffLigand(ligand, self.opt)
par_mol_list.append(ligand_structure)
# Apply FF to water molecules
if water.NumAtoms():
oe_mol_list.append(water)
water_structure = utils.applyffWater(water, self.opt)
par_mol_list.append(water_structure)
# Apply FF to the excipients
if excipients.NumAtoms():
excipient_structure = utils.applyffExcipients(
excipients, self.opt)
par_mol_list.append(excipient_structure)
# The excipient order is set equal to the order in related
# parmed structure to avoid possible atom index mismatching
excipients = oeommutils.openmmTop_to_oemol(
excipient_structure.topology,
excipient_structure.positions,
verbose=False)
oechem.OEPerceiveBondOrders(excipients)
oe_mol_list.append(excipients)
# Build the overall Parmed structure
complex_structure = parmed.Structure()
for struc in par_mol_list:
complex_structure = complex_structure + struc
complx = oe_mol_list[0].CreateCopy()
num_atom_system = complx.NumAtoms()
for idx in range(1, len(oe_mol_list)):
oechem.OEAddMols(complx, oe_mol_list[idx])
num_atom_system += oe_mol_list[idx].NumAtoms()
if not num_atom_system == complex_structure.topology.getNumAtoms():
oechem.OEThrow.Fatal(
"Parmed and OE topologies mismatch atom number error")
complx.SetTitle(mol.GetTitle())
# Set Parmed structure box_vectors
is_periodic = True
try:
vec_data = pack_utils.PackageOEMol.getData(complx,
tag='box_vectors')
vec = pack_utils.PackageOEMol.decodePyObj(vec_data)
complex_structure.box_vectors = vec
except:
is_periodic = False
self.log.warn(
"System has been parametrize without periodic box vectors for vacuum simulation"
)
# Attach the Parmed structure to the complex
packed_complex = pack_utils.PackageOEMol.pack(
complx, complex_structure)
# Attach the reference positions to the complex
ref_positions = complex_structure.positions
packedpos = pack_utils.PackageOEMol.encodePyObj(ref_positions)
packed_complex.SetData(oechem.OEGetTag('OEMDDataRefPositions'),
packedpos)
# Set atom serial numbers, Ligand name and HETATM flag
# oechem.OEPerceiveResidues(packed_complex, oechem.OEPreserveResInfo_SerialNumber)
for at in packed_complex.GetAtoms():
thisRes = oechem.OEAtomGetResidue(at)
thisRes.SetSerialNumber(at.GetIdx())
if thisRes.GetName() == 'UNL':
# thisRes.SetName("LIG")
thisRes.SetHetAtom(True)
oechem.OEAtomSetResidue(at, thisRes)
if packed_complex.GetMaxAtomIdx(
) != complex_structure.topology.getNumAtoms():
raise ValueError(
"OEMol complex and Parmed structure mismatch atom numbers")
# Check if it is possible to create the OpenMM System
if is_periodic:
complex_structure.createSystem(
nonbondedMethod=app.CutoffPeriodic,
nonbondedCutoff=10.0 * unit.angstroms,
constraints=app.HBonds,
removeCMMotion=False)
else:
complex_structure.createSystem(nonbondedMethod=app.NoCutoff,
constraints=app.HBonds,
removeCMMotion=False)
self.success.emit(packed_complex)
except Exception as e:
# Attach error message to the molecule that failed
self.log.error(traceback.format_exc())
mol.SetData('error', str(e))
# Return failed mol
self.failure.emit(mol)
return
def process(self, mol, port):
try:
if port == 'system_port':
# Remove from solution water and ions
if self.opt['remove_explicit_solvent']:
mol = oeommutils.strip_water_ions(mol)
self.system = mol
self.check_system = True
return
if self.check_system:
num_conf = 0
try:
lig_id = mol.GetData("IDTag")
name = 'p' + self.system.GetTitle() + '_' + lig_id
except:
name = 'p' + self.system.GetTitle() + '_l' + mol.GetTitle(
)[0:12] + '_' + str(self.count)
for conf in mol.GetConfs():
conf_mol = oechem.OEMol(conf)
complx = self.system.CreateCopy()
oechem.OEAddMols(complx, conf_mol)
# Split the complex in components
protein, ligand, water, excipients = oeommutils.split(
complx)
# If the protein does not contain any atom emit a failure
if not protein.NumAtoms(
): # Error: protein molecule is empty
oechem.OEThrow.Fatal(
"The protein molecule does not contains atoms")
# If the ligand does not contain any atom emit a failure
if not ligand.NumAtoms(
): # Error: ligand molecule is empty
oechem.OEThrow.Fatal(
"The Ligand molecule does not contains atoms")
# Check if the ligand is inside the binding site. Cutoff distance 3A
if not oeommutils.check_shell(ligand, protein, 3):
oechem.OEThrow.Fatal(
"The ligand is probably outside the protein binding site"
)
# Removing possible clashes between the ligand and water or excipients
if water.NumAtoms():
water_del = oeommutils.delete_shell(ligand,
water,
1.5,
in_out='in')
if excipients.NumAtoms():
excipient_del = oeommutils.delete_shell(ligand,
excipients,
1.5,
in_out='in')
# Reassemble the complex
new_complex = protein.CreateCopy()
oechem.OEAddMols(new_complex, ligand)
if excipients.NumAtoms():
oechem.OEAddMols(new_complex, excipient_del)
if water.NumAtoms():
oechem.OEAddMols(new_complex, water_del)
name_c = name
if mol.GetMaxConfIdx() > 1:
name_c = name + '_c' + str(num_conf)
new_complex.SetData(oechem.OEGetTag('IDTag'), name_c)
new_complex.SetTitle(name_c)
num_conf += 1
self.success.emit(new_complex)
self.count += 1
except Exception as e:
# Attach error message to the molecule that failed
self.log.error(traceback.format_exc())
mol.SetData('error', str(e))
# Return failed mol
self.failure.emit(mol)
return
def test_compex_prep_split_floe(self):
workfloe = WorkFloeWrapper.get_workfloe(os.path.join(
FLOES_DEV_DIR, "Complex_prep.py"),
run_timeout=43200,
queue_timeout=2000)
ligand_file = DatasetWrapper.get_dataset(
os.path.join(FILE_DIR, "MCL1_lig26.oeb"))
protein_file = DatasetWrapper.get_dataset(
os.path.join(FILE_DIR, "MCL1_protein_ACE_NMA_caps.pdb"))
output_file = OutputDatasetWrapper(extension=".oedb")
fail_output_file = OutputDatasetWrapper(extension=".oedb")
workfloe.start({
"promoted": {
"ligands": ligand_file.identifier,
"protein": protein_file.identifier,
"out": output_file.identifier,
"fail": fail_output_file.identifier
}
})
self.assertWorkFloeComplete(workfloe)
fail_ifs = oechem.oeifstream()
records_fail = []
for rec_fail in read_records(fail_ifs):
records_fail.append(rec_fail)
fail_ifs.close()
count = len(records_fail)
# The fail record must be empty
self.assertEqual(count, 0)
ifs = oeifstream(output_file.path)
records = []
for rec in read_records(ifs):
records.append(rec)
ifs.close()
count = len(records)
# Check the out record list
self.assertEqual(count, 1)
# Each record should have the MD record interface
for record in records:
mdrecord = MDDataRecord(record)
self.assertTrue(record.has_value(Fields.flaskid))
self.assertTrue(record.has_value(Fields.title))
self.assertTrue(record.has_value(Fields.ligand))
self.assertTrue(record.has_value(Fields.protein))
self.assertTrue(record.has_value(Fields.primary_molecule))
self.assertTrue(record.has_value(Fields.flask))
self.assertTrue(record.has_value(Fields.md_stages))
self.assertTrue(record.has_value(Fields.pmd_structure))
self.assertEqual(mdrecord.get_flask_id, 0)
self.assertEqual(mdrecord.get_title, "pMCL1_l26")
self.assertEqual(record.get_value(Fields.ligand).NumAtoms(), 43)
self.assertEqual(record.get_value(Fields.protein).NumAtoms(), 2432)
complx = mdrecord.get_flask
protein_split, ligand_split, water, excipients = oeommutils.split(
complx)
self.assertEqual(protein_split.NumAtoms(), 2432)
self.assertEqual(ligand_split.NumAtoms(), 43)
self.assertEqual(water.NumAtoms(), 20022)
self.assertEqual(excipients.NumAtoms(), 17)
stages = mdrecord.get_stages
self.assertEqual(len(stages), 1)
stage = stages[0]
self.assertTrue(stage.has_value(Fields.stage_name))
self.assertTrue(stage.has_value(Fields.mddata))
self.assertEqual(stage.get_value(Fields.stage_type), "SETUP")
top_mol = mdrecord.get_stage_topology()
self.assertEqual(top_mol.NumAtoms(), complx.NumAtoms())
def process(self, solvated_system, port):
try:
opt = dict(self.opt)
# Extract the solvated ligand and the solvated complex
solvated_ligand = solvated_system[0]
solvated_complex = solvated_system[1]
# Update cube simulation parameters with the eventually molecule SD tags
new_args = {dp.GetTag(): dp.GetValue() for dp in oechem.OEGetSDDataPairs(solvated_ligand) if dp.GetTag() in
["temperature", "pressure"]}
if new_args:
for k in new_args:
try:
new_args[k] = float(new_args[k])
except:
pass
self.log.info("Updating parameters for molecule: {}\n{}".format(solvated_ligand.GetTitle(), new_args))
opt.update(new_args)
# Extract the MD data
mdData_ligand = data_utils.MDData(solvated_ligand)
solvated_ligand_structure = mdData_ligand.structure
mdData_complex = data_utils.MDData(solvated_complex)
solvated_complex_structure = mdData_complex.structure
# Create the solvated OpenMM systems
solvated_complex_omm_sys = solvated_complex_structure.createSystem(nonbondedMethod=app.PME,
nonbondedCutoff=opt['nonbondedCutoff'] * unit.angstroms,
constraints=app.HBonds,
removeCMMotion=False)
solvated_ligand_omm_sys = solvated_ligand_structure.createSystem(nonbondedMethod=app.PME,
nonbondedCutoff=opt['nonbondedCutoff'] * unit.angstroms,
constraints=app.HBonds,
removeCMMotion=False)
# Write out all the required files and set-run the Yank experiment
with TemporaryDirectory() as output_directory:
opt['Logger'].info("Output Directory {}".format(output_directory))
solvated_complex_structure_fn = os.path.join(output_directory, "complex.pdb")
solvated_complex_structure.save(solvated_complex_structure_fn, overwrite=True)
solvated_ligand_structure_fn = os.path.join(output_directory, "solvent.pdb")
solvated_ligand_structure.save(solvated_ligand_structure_fn, overwrite=True)
solvated_complex_omm_serialized = XmlSerializer.serialize(solvated_complex_omm_sys)
solvated_complex_omm_serialized_fn = os.path.join(output_directory, "complex.xml")
solvated_complex_f = open(solvated_complex_omm_serialized_fn, 'w')
solvated_complex_f.write(solvated_complex_omm_serialized)
solvated_complex_f.close()
solvated_ligand_omm_serialized = XmlSerializer.serialize(solvated_ligand_omm_sys)
solvated_ligand_omm_serialized_fn = os.path.join(output_directory, "solvent.xml")
solvated_ligand_f = open(solvated_ligand_omm_serialized_fn, 'w')
solvated_ligand_f.write(solvated_ligand_omm_serialized)
solvated_ligand_f.close()
# Build the Yank Experiment
yaml_builder = ExperimentBuilder(yank_binding_template.format(
verbose='yes' if opt['verbose'] else 'no',
minimize='yes' if opt['minimize'] else 'no',
output_directory=output_directory,
timestep=opt['timestep'],
nsteps_per_iteration=opt['nsteps_per_iteration'],
number_iterations=opt['iterations'],
temperature=opt['temperature'],
pressure=opt['pressure'],
complex_pdb_fn=solvated_complex_structure_fn,
complex_xml_fn=solvated_complex_omm_serialized_fn,
solvent_pdb_fn=solvated_ligand_structure_fn,
solvent_xml_fn=solvated_ligand_omm_serialized_fn,
restraints=opt['restraints'],
ligand_resname=opt['ligand_resname']))
# Run Yank
yaml_builder.run_experiments()
exp_dir = os.path.join(output_directory, "experiments")
DeltaG_binding, dDeltaG_binding, DeltaH, dDeltaH = yankutils.analyze_directory(exp_dir)
protein, ligand, water, excipients = oeommutils.split(solvated_ligand,
ligand_res_name=opt['ligand_resname'])
# Add result to the extracted ligand in kcal/mol
oechem.OESetSDData(ligand, 'DG_yank_binding', str(DeltaG_binding))
oechem.OESetSDData(ligand, 'dG_yank_binding', str(dDeltaG_binding))
self.success.emit(ligand)
except Exception as e:
# Attach an error message to the molecule that failed
self.log.error(traceback.format_exc())
solvated_system[1].SetData('error', str(e))
# Return failed mol
self.failure.emit(solvated_system[1])
return
def process(self, solvated_system, port):
try:
# The copy of the dictionary option as local variable
# is necessary to avoid filename collisions due to
# the parallel cube processes
opt = dict(self.opt)
# Split the complex in components
protein, solute, water, excipients = oeommutils.split(solvated_system, ligand_res_name='LIG')
# Update cube simulation parameters with the eventually molecule SD tags
new_args = {dp.GetTag(): dp.GetValue() for dp in oechem.OEGetSDDataPairs(solute) if dp.GetTag() in
["temperature", "pressure"]}
if new_args:
for k in new_args:
try:
new_args[k] = float(new_args[k])
except:
pass
self.log.info("Updating parameters for molecule: {}\n{}".format(solute.GetTitle(), new_args))
opt.update(new_args)
# Extract the MD data
mdData = data_utils.MDData(solvated_system)
solvated_structure = mdData.structure
# Extract the ligand parmed structure
solute_structure = solvated_structure.split()[0][0]
solute_structure.box = None
# Set the ligand title
solute.SetTitle(solvated_system.GetTitle())
# Create the solvated and vacuum system
solvated_omm_sys = solvated_structure.createSystem(nonbondedMethod=app.PME,
nonbondedCutoff=opt['nonbondedCutoff'] * unit.angstroms,
constraints=app.HBonds,
removeCMMotion=False)
solute_omm_sys = solute_structure.createSystem(nonbondedMethod=app.NoCutoff,
constraints=app.HBonds,
removeCMMotion=False)
# This is a note from:
# https://github.com/MobleyLab/SMIRNOFF_paper_code/blob/e5012c8fdc4570ca0ec750f7ab81dd7102e813b9/scripts/create_input_files.py#L114
# Fix switching function.
for force in solvated_omm_sys.getForces():
if isinstance(force, openmm.NonbondedForce):
force.setUseSwitchingFunction(True)
force.setSwitchingDistance((opt['nonbondedCutoff'] - 1.0) * unit.angstrom)
# Write out all the required files and set-run the Yank experiment
with TemporaryDirectory() as output_directory:
opt['Logger'].info("Output Directory {}".format(output_directory))
solvated_structure_fn = os.path.join(output_directory, "solvated.pdb")
solvated_structure.save(solvated_structure_fn, overwrite=True)
solute_structure_fn = os.path.join(output_directory, "solute.pdb")
solute_structure.save(solute_structure_fn, overwrite=True)
solvated_omm_sys_serialized = XmlSerializer.serialize(solvated_omm_sys)
solvated_omm_sys_serialized_fn = os.path.join(output_directory, "solvated.xml")
solvated_f = open(solvated_omm_sys_serialized_fn, 'w')
solvated_f.write(solvated_omm_sys_serialized)
solvated_f.close()
solute_omm_sys_serialized = XmlSerializer.serialize(solute_omm_sys)
solute_omm_sys_serialized_fn = os.path.join(output_directory, "solute.xml")
solute_f = open(solute_omm_sys_serialized_fn, 'w')
solute_f.write(solute_omm_sys_serialized)
solute_f.close()
# Build the Yank Experiment
yaml_builder = ExperimentBuilder(yank_solvation_template.format(
verbose='yes' if opt['verbose'] else 'no',
minimize='yes' if opt['minimize'] else 'no',
output_directory=output_directory,
timestep=opt['timestep'],
nsteps_per_iteration=opt['nsteps_per_iteration'],
number_iterations=opt['iterations'],
temperature=opt['temperature'],
pressure=opt['pressure'],
solvated_pdb_fn=solvated_structure_fn,
solvated_xml_fn=solvated_omm_sys_serialized_fn,
solute_pdb_fn=solute_structure_fn,
solute_xml_fn=solute_omm_sys_serialized_fn))
# Run Yank
yaml_builder.run_experiments()
exp_dir = os.path.join(output_directory, "experiments")
# Calculate solvation free energy, solvation Enthalpy and their errors
DeltaG_solvation, dDeltaG_solvation, DeltaH, dDeltaH = yankutils.analyze_directory(exp_dir)
# # Add result to the original molecule in kcal/mol
oechem.OESetSDData(solute, 'DG_yank_solv', str(DeltaG_solvation))
oechem.OESetSDData(solute, 'dG_yank_solv', str(dDeltaG_solvation))
# Emit the ligand
self.success.emit(solute)
except Exception as e:
# Attach an error message to the molecule that failed
self.log.error(traceback.format_exc())
solvated_system.SetData('error', str(e))
# Return failed mol
self.failure.emit(solvated_system)
return
