def generate_sdf(filename):
suppl = cheminfo.read_sdffile(filename)
# start
molobj = next(suppl)
atoms, coord = cheminfo.molobj_to_xyz(molobj)
energy = worker.get_energy(molobj)
representation = sim.get_representation(atoms, coord)
# init lists
molobjs = [molobj]
energies = [energy]
coordinates = [coord]
representations = [representation]
# collect the rest
for molobj in suppl:
energy = worker.get_energy(molobj)
coord = cheminfo.molobj_get_coordinates(molobj)
representation = sim.get_representation(atoms, coord)
molobjs.append(molobj)
energies.append(energy)
coordinates.append(coord)
representations.append(representation)
return molobjs, energies, coordinates, representations
def merge_sdfs(filenames):
molobjs = []
energies = []
coordinates = []
representations = []
atoms = []
n_total = 0
for filename in filenames:
try:
molobjs_next, energies_next, coordinates_next, representations_next = generate_sdf(
filename)
except:
continue
if len(molobjs) == 0:
atoms, coord = cheminfo.molobj_to_xyz(molobjs_next[0])
energies += energies_next
coordinates += coordinates_next
representations += representations_next
molobjs += molobjs_next
n_total += len(molobjs_next)
continue
if args.debug:
print(" {:} = {:} confs".format(filename, len(molobjs_next)))
idxs = merge_asymmetric(atoms, energies_next, energies,
representations_next, representations)
n_new = 0
for i, idxl in enumerate(idxs):
N = len(idxl)
if N > 0: continue
energies.append(energies_next[i])
coordinates.append(coordinates_next[i])
representations.append(representations_next[i])
molobjs.append(molobjs_next[i])
n_new += 1
if args.debug:
n_total += n_new
print(" - new", n_new)
print("total", n_total)
if args.dump:
sdfstr = [cheminfo.molobj_to_sdfstr(molobj) for molobj in molobjs]
sdfstr = "".join(sdfstr)
print(sdfstr)
return
def molobjs_to_xyzs(molobjs):
mol_atoms = []
mol_coord = []
for molobj in molobjs:
atoms, coord = cheminfo.molobj_to_xyz(molobj)
mol_atoms.append(atoms)
mol_coord.append(coord)
return mol_atoms, mol_coord
def get_sdfcontent(sdffile, rtn_atoms=False):
coordinates = []
energies = []
reader = cheminfo.read_sdffile(sdffile)
molobjs = [molobj for molobj in reader]
atoms = ""
for molobj in molobjs:
atoms, coordinate = cheminfo.molobj_to_xyz(molobj)
energy = get_energy(molobj)
coordinates.append(coordinate)
energies.append(energy)
if rtn_atoms:
return molobjs[0], atoms, energies, coordinates
return energies, coordinates
def run_jobfile(molobjs, tordbs, filename, threads=0):
# Prepare molobjs to xyz
origins = []
for molobj in molobjs:
atoms, xyz = cheminfo.molobj_to_xyz(molobj)
origins.append(xyz)
with open(filename, 'r') as f:
lines = f.readlines()
lines = [line.strip() for line in lines]
if threads > 0:
run_joblines_threads(origins, molobjs, tordbs, lines, threads=threads, dump=False)
else:
run_joblines(origins, molobjs, tordbs, lines, dump=False)
return True
def main():
import argparse
parser = argparse.ArgumentParser()
parser.add_argument('--scratch',
action='store',
help='',
metavar="dir",
default="_tmp_")
parser.add_argument('-j',
'--procs',
action='store',
help='pararallize',
metavar="int",
default=0,
type=int)
args = parser.parse_args()
if args.scratch[-1] != "/":
args.scratch += "/"
# Read properties
properties = misc.load_npy(args.scratch + "properties")
molecules = cheminfo.read_sdffile(args.scratch + "structures.sdf.gz")
molecules = list(molecules)
heavy_atoms = []
predictions = []
errors = []
for mol, prop in zip(molecules, properties):
smi = cheminfo.molobj_to_smiles(mol, remove_hs=True)
J = thermo.joback.Joback(smi)
# J = thermo.joback.Joback('CC(=O)C')
# J = thermo.joback.Joback('CCC(=O)OC(=O)CC')
status = J.status
atoms, coord = cheminfo.molobj_to_xyz(mol)
idx = np.where(atoms != 1)
atoms = atoms[idx]
N = len(atoms)
heavy_atoms.append(N)
if "Did not match all atoms present" in status:
errors.append(1)
predictions.append(float("nan"))
continue
try:
estimate = J.estimate()
except TypeError:
errors.append(1)
predictions.append(float("nan"))
continue
errors.append(0)
T_b = estimate["Tb"]
T_m = estimate["Tm"]
predictions.append(T_m)
errors = np.array(errors, dtype=int)
idx_success, = np.where(errors == 0)
heavy_atoms = np.array(heavy_atoms)
predictions = np.array(predictions)
properties = np.array(properties)
predictions = predictions[idx_success]
properties = properties[idx_success]
heavy_atoms = heavy_atoms[idx_success]
print("total", errors.shape[0], "filter", idx_success.shape[0])
print()
print(rmse(properties, predictions))
plt.plot(properties, properties, "-k")
plt.scatter(properties, predictions, s=0.95, alpha=0.8, c=heavy_atoms)
plt.xlabel("True")
plt.ylabel("Predicted")
plt.savefig("_fig_joback")
plt.clf()
return
def get_clockwork_conformations(molobj, torsions, resolution,
atoms=None,
debug=False,
timings=False):
"""
Get all conformation for specific cost
cost defined from torsions and resolution
"""
n_torsions = len(torsions)
if atoms is None:
atoms, xyz = cheminfo.molobj_to_xyz(molobj, atom_type="int")
del xyz
combinations = clockwork.generate_clockwork_combinations(resolution, n_torsions)
# Collect energies and coordinates
end_energies = []
end_coordinates = []
end_representations = []
first = True
for resolutions in combinations:
time_start = time.time()
# Get all conformations
c_energies, c_coordinates, c_states = get_conformations(molobj, torsions, resolutions)
N = len(c_energies)
# Filter unconverged
success = np.argwhere(c_states == 0)
success = success.flatten()
c_energies = c_energies[success]
c_coordinates = c_coordinates[success]
N2 = len(c_energies)
# Calculate representations
c_representations = [sim.get_representation(atoms, coordinates) for coordinates in c_coordinates]
c_representations = np.asarray(c_representations)
# Clean all new conformers for energies and similarity
idxs = clean_representations(atoms, c_energies, c_representations)
c_energies = c_energies[idxs]
c_coordinates = c_coordinates[idxs]
c_representations = c_representations[idxs]
if first:
first = False
end_energies += list(c_energies)
end_coordinates += list(c_coordinates)
end_representations += list(c_representations)
continue
# Asymmetrically add new conformers
idxs = merge.merge_asymmetric(atoms,
c_energies,
end_energies,
c_representations,
end_representations)
# Add new unique conformation to return collection
for i, idx in enumerate(idxs):
# if conformation already exists, continue
if len(idx) > 0: continue
# Add new unique conformation to collection
end_energies.append(c_energies[i])
end_coordinates.append(c_coordinates[i])
end_representations.append(c_representations[i])
time_end = time.time()
if timings:
timing = time_end - time_start
print("res time {:8.2f} cnf/sec - {:8.2f} tot sec".format(N/timing, timing))
continue
return end_energies, end_coordinates
def converge_clockwork(molobj, tordb, max_cost=2):
"""
molobj
torsions_idx
resolution
"""
atoms, xyz = cheminfo.molobj_to_xyz(molobj)
total_torsions = len(tordb)
print("total torsions", total_torsions)
# TODO Cache this
cost_input, cost_cost = clockwork.generate_costlist(total_torsions=total_torsions)
# TODO cost_cost and costfunc
offset = 6
max_cost = 1
offset = 1
max_cost = 7
# offset = 7
# max_cost = 1
for (n_tor, resolution), cost in zip(cost_input[offset:offset+max_cost], cost_cost[offset:offset+max_cost]):
start = time.time()
# Iterate over torsion combinations
combinations = clockwork.generate_torsion_combinations(total_torsions, n_tor)
cost_result_energies = []
cost_result_coordinates = []
C = 0
for combination in combinations:
# TODO Move this to function
com_start = time.time()
torsions = [tordb[i] for i in combination]
result_energies, result_coordinates = get_clockwork_conformations(molobj, torsions, resolution)
n_results = len(result_energies)
result_cost = [cost]*n_results
com_end = time.time()
# print("new confs", len(result_energies), "{:6.2f}".format(com_end-com_start))
# Merge
if len(cost_result_energies) == 0:
cost_result_energies += list(result_energies)
cost_result_coordinates += list(result_coordinates)
continue
else:
start_merge = time.time()
# TODO Move this to function
continue
idxs = merge.merge_asymmetric(atoms,
result_energies,
cost_result_energies,
result_coordinates,
cost_result_coordinates, decimals=2, debug=True)
for i, idx in enumerate(idxs):
C += 1
if len(idx) == 0:
cost_result_energies.append(result_energies[i])
cost_result_coordinates.append(result_coordinates[i])
end_merge = time.time()
print("total confs", len(cost_result_energies), "{:10.2f}".format(end_merge-start_merge))
continue
end = time.time()
print("conv", n_tor, resolution, cost, len(cost_result_energies), "tot: {:5.2f}".format(end-start), "per sec: {:5.2f}".format(cost/(end-start)))
quit()
return
def main():
import argparse
parser = argparse.ArgumentParser()
parser.add_argument('--scratch',
action='store',
help='',
metavar="dir",
default="_tmp_")
parser.add_argument('-j',
'--procs',
action='store',
help='pararallize',
metavar="int",
default=0,
type=int)
args = parser.parse_args()
if args.scratch[-1] != "/":
args.scratch += "/"
properties = misc.load_npy(args.scratch + "properties")
molecules = cheminfo.read_sdffile(args.scratch + "structures.sdf.gz")
heavy_atoms = []
distances = []
volumes = []
for mol in molecules:
# atoms = cheminfo.molobj_to_atoms(mol)
atoms, coord = cheminfo.molobj_to_xyz(mol)
idx = np.where(atoms != 1)
atoms = atoms[idx]
N = len(atoms)
heavy_atoms.append(N)
hull = ConvexHull(coord, qhull_options="QJ")
vol = hull.volume
volumes.append(vol)
avgdist = distance.pdist(coord)
avgdist = np.mean(avgdist)
distances.append(avgdist)
heavy_atoms = np.array(heavy_atoms)
volumes = np.array(volumes)
distances = np.array(distances)
#
#
#
representation = distances
# linear fit
p = np.polyfit(representation, properties, 3)
p = np.poly1d(p)
results = p(representation)
rmse_error = rmse(results, properties)
print(rmse_error)
plt.scatter(representation, properties, c=heavy_atoms, s=0.8)
x_prop = np.linspace(min(representation), max(representation), 80)
plt.plot(x_prop, p(x_prop), "k-")
plt.savefig("i_can_member_it")
plt.clf()
return
def mergesdfs(sdflist):
"""
"""
# Merge sdf0 with sdf1 and etc
molobjs_list = []
for sdf in sdflist:
sdfs = cheminfo.read_sdffile(sdf)
molobjs = [molobj for molobj in sdfs]
molobjs_list.append(molobjs)
coordinates_sdf = []
for molobjs in molobjs_list:
coordinates = [
cheminfo.molobj_get_coordinates(molobj) for molobj in molobjs
]
coordinates_sdf.append(coordinates)
atoms, xyz = cheminfo.molobj_to_xyz(molobjs_list[0][0])
coordinates_x = coordinates_sdf[0]
coordinates_y = coordinates_sdf[1]
# JCK
representations19_x = [
sim.get_representation(atoms, coordinates)
for coordinates in coordinates_x
]
representations19_y = [
sim.get_representation(atoms, coordinates)
for coordinates in coordinates_y
]
representations19_x = np.asarray(representations19_x[:5])
representations19_y = np.asarray(representations19_y[:5])
nx = len(representations19_x)
ny = len(representations19_y)
similarity = sim.get_kernel(representations19_x, representations19_y,
[atoms] * nx, [atoms] * ny)
print(similarity)
# JCK
# fchl18
representations_x = get_representations_fchl(atoms,
coordinates_x,
max_size=len(atoms))
representations_x = np.asarray(representations_x[:5])
representations_y = get_representations_fchl(atoms,
coordinates_y,
max_size=len(atoms))
representations_y = np.asarray(representations_y[:5])
similarity = get_kernel_fchl(representations_x, representations_y)
print("qml kernel:")
print(similarity)
return
def main_folder():
import argparse
parser = argparse.ArgumentParser()
parser.add_argument('-v', '--version', action='version', version="1.0")
parser.add_argument('--sdf',
nargs="+",
action='store',
help='',
metavar='FILE')
args = parser.parse_args()
# TODO Merge results from redis
if args.sdf is None:
print("error: actually we need sdfs to merge")
quit()
dumpdir = "_tmp_apentane_cum/"
filename = args.sdf[0] + "{:}_{:}" + ".sdf"
molobjs, energies, coordinates, representations = generate_sdf(
filename.format(1, 1))
atoms, xyz = cheminfo.molobj_to_xyz(molobjs[0])
# costcombos, costs = clockwork.generate_costlist(total_torsions=28)
costcombos, costs = clockwork.generate_costlist()
n_total = len(molobjs)
molcosts = [(1, 1)] * n_total
print("start", n_total)
for combo in costcombos[:15]:
try:
molobjs_new, energies_new, coordinates_new, representations_new = generate_sdf(
filename.format(*combo))
except:
continue
print(" merge", len(molobjs_new))
idxs = merge_asymmetric(atoms, energies_new, energies,
representations_new, representations)
n_new = 0
for i, idxl in enumerate(idxs):
N = len(idxl)
if N > 0: continue
energies.append(energies_new[i])
coordinates.append(coordinates_new[i])
representations.append(representations_new[i])
molobjs.append(molobjs_new[i])
n_new += 1
molcosts += [combo] * n_new
n_total += n_new
print(" - new", n_new)
print("total", n_total, combo)
sdfstr = [cheminfo.molobj_to_sdfstr(molobj) for molobj in molobjs]
sdfstr = "".join(sdfstr)
f = open(dumpdir + "all.sdf", 'w')
f.write(sdfstr)
f.close()
hellodump = ""
for combo in molcosts:
hello = "{:} {:}".format(*combo)
hellodump += hello + "\n"
f = open(dumpdir + "costs.csv", 'w')
f.write(hellodump)
f.close()
plt.plot(energies, 'k.')
plt.yscale("log")
plt.savefig(dumpdir + "energies")
return
def overview_properties_pca():
elements = []
with open('data/sdf/subset_properties.csv', 'r') as f:
properties = f.readlines()
properties = [float(x) for x in properties]
properties = np.array(properties)
representations = []
molobjs = cheminfo.read_sdffile("data/sdf/subset_structures.sdf")
mols_atoms = []
mols_coord = []
n_atoms = 0
n_items = 500
for i, molobj in enumerate(molobjs):
atoms, coord = cheminfo.molobj_to_xyz(molobj)
mols_atoms.append(atoms)
mols_coord.append(coord)
elements += list(np.unique(atoms))
elements = list(np.unique(elements))
if len(atoms) > n_atoms:
n_atoms = len(atoms)
i += 1
if i == n_items:
break
properties = properties[:n_items]
print(elements)
print(n_atoms)
print(len(mols_atoms))
distance_cut = 20.0
parameters = {
"pad": n_atoms,
'nRs2': 22,
'nRs3': 17,
'eta2': 0.41,
'eta3': 0.97,
'three_body_weight': 45.83,
'three_body_decay': 2.39,
'two_body_decay': 2.39,
"rcut": distance_cut,
"acut": distance_cut,
"elements": elements
}
for atoms, coord in zip(mols_atoms, mols_coord):
representation = generate_fchl_acsf(atoms, coord, **parameters)
representations.append(representation)
representations = np.array(representations)
sigma = 10.
kernel = qml.kernels.get_local_kernel(representations, representations,
mols_atoms, mols_atoms, sigma)
print(kernel.shape)
pca = kpca(kernel, n=2)
fig, axs = plt.subplots(2, 1, figsize=(5, 10))
sc = axs[0].scatter(*pca, c=properties)
fig.colorbar(sc, ax=axs[0])
im = axs[1].imshow(kernel)
fig.colorbar(im, ax=axs[1])
fig.savefig("_tmp_pca_prop.png")
return
def mergesdfs(sdflist):
"""
"""
# Merge sdf0 with sdf1 and etc
molobjs_list = []
for sdf in sdflist:
sdfs = cheminfo.read_sdffile(sdf)
molobjs = [molobj for molobj in sdfs]
molobjs_list.append(molobjs)
coordinates_sdf = []
for molobjs in molobjs_list:
coordinates = [
cheminfo.molobj_get_coordinates(molobj) for molobj in molobjs
]
coordinates_sdf.append(coordinates)
atoms, xyz = cheminfo.molobj_to_xyz(molobjs_list[0][0])
coordinates_x = coordinates_sdf[0]
coordinates_y = coordinates_sdf[1]
# JCK
sigmas = [0.8]
parameters = {
'alchemy': 'off',
"cut_distance": 10**6,
'kernel_args': {
"sigma": sigmas
},
}
repObjs_x = [
workkernel.FchlRepresentation(atoms, coordinates, **parameters)
for coordinates in coordinates_x[:3]
]
repObjs_y = [
workkernel.FchlRepresentation(atoms, coordinates, **parameters)
for coordinates in coordinates_y[:4]
]
similarity = workkernel.get_kernel_from_objs(repObjs_x, repObjs_y,
**parameters)
print("qml obj kernel:")
print(similarity)
# JCK
# Energy are the same, compare with FCHL
representations_x = get_representations_fchl(atoms,
coordinates_x,
max_size=len(atoms))
representations_x = np.asarray(representations_x[:3])
representations_y = get_representations_fchl(atoms,
coordinates_y,
max_size=len(atoms))
representations_y = np.asarray(representations_y[:4])
similarity = get_kernel_fchl(representations_x, representations_y)
print("qml kernel:")
print(similarity)
similarity = get_kernel_fchl_(representations_x, representations_y)
print("qml fst kernel:")
print(similarity)
return
