def main(molecules_file,
log=None,
overwrite=False,
parallel_mode=None,
num_proc=None,
merge_confs=False,
save_freq=SAVE_FREQ,
compress=False):
setup_logging(log)
para = Parallelizer(parallel_mode=parallel_mode, num_proc=num_proc)
if para.is_master():
data_iter = ((molecules_file, i, para.num_proc - 1)
for i in range(para.num_proc - 1))
else:
data_iter = iter([])
kwargs = {
"overwrite": overwrite,
"merge_confs": merge_confs,
"save_freq": save_freq,
"compress": compress
}
para.run(run_batch, data_iter, kwargs=kwargs)
def run(
mol2=None,
smiles=None,
standardise=STANDARDISE_DEF,
num_conf=NUM_CONF_DEF,
first=FIRST_DEF,
pool_multiplier=POOL_MULTIPLIER_DEF,
rmsd_cutoff=RMSD_CUTOFF_DEF,
max_energy_diff=MAX_ENERGY_DIFF_DEF,
forcefield=FORCEFIELD_DEF,
seed=SEED_DEF,
params=None,
prioritize=False,
out_dir=OUTDIR_DEF,
compress=COMPRESS_DEF,
overwrite=False,
values_file=None,
log=None,
num_proc=None,
parallel_mode=None,
verbose=False,
):
"""Run conformer generation."""
setup_logging(log, verbose=verbose)
if params is not None:
params = read_params(params)
standardise = get_value(params, "preprocessing", "standardise", bool)
num_conf = get_value(params, "conformer_generation", "num_conf", int)
first = get_value(params, "conformer_generation", "first", int)
pool_multiplier = get_value(params, "conformer_generation",
"pool_multiplier", int)
rmsd_cutoff = get_value(params, "conformer_generation", "rmsd_cutoff",
float)
max_energy_diff = get_value(params, "conformer_generation",
"max_energy_diff", float)
forcefield = get_value(params, "conformer_generation", "forcefield")
seed = get_value(params, "conformer_generation", "seed", int)
# check args
if forcefield not in FORCEFIELD_CHOICES:
raise ValueError(
"Specified forcefield {} is not in valid options {!r}".format(
forcefield, FORCEFIELD_CHOICES))
para = Parallelizer(num_proc=num_proc, parallel_mode=parallel_mode)
# Check to make sure args make sense
if mol2 is None and smiles is None:
if para.is_master():
parser.print_usage()
logging.error("Please provide mol2 file or a SMILES file.")
sys.exit()
if mol2 is not None and smiles is not None:
if para.is_master():
parser.print_usage()
logging.error("Please provide only a mol2 file OR a SMILES file.")
sys.exit()
if num_proc and num_proc < 1:
if para.is_master():
parser.print_usage()
logging.error(
"Please provide more than one processor with `--num_proc`.")
sys.exit()
# Set up input type
if mol2 is not None:
in_type = "mol2"
elif smiles is not None:
in_type = "smiles"
if para.is_master():
if in_type == "mol2":
logging.info("Input type: mol2 file(s)")
logging.info("Input file number: {:d}".format(len(mol2)))
mol_iter = (mol_from_mol2(_mol2_file,
_name,
standardise=standardise)
for _mol2_file, _name in mol2_generator(*mol2))
else:
logging.info("Input type: Detected SMILES file(s)")
logging.info("Input file number: {:d}".format(len(smiles)))
mol_iter = (mol_from_smiles(_smiles,
_name,
standardise=standardise)
for _smiles, _name in smiles_generator(*smiles))
if prioritize:
logging.info(("Prioritizing mols with low rotatable bond number"
" and molecular weight first."))
mols_with_properties = [(
AllChem.CalcNumRotatableBonds(mol),
AllChem.CalcExactMolWt(mol),
mol,
) for mol in mol_iter if mol is not None]
data_iterator = make_data_iterator(
(x[-1] for x in sorted(mols_with_properties)))
else:
data_iterator = make_data_iterator(
(x for x in mol_iter if x is not None))
# Set up parallel-specific options
logging.info("Parallel Type: {}".format(para.parallel_mode))
# Set other options
touch_dir(out_dir)
if not num_conf:
num_conf = -1
logging.info("Out Directory: {}".format(out_dir))
logging.info("Overwrite Existing Files: {}".format(overwrite))
if values_file is not None:
if os.path.exists(values_file) and overwrite is not True:
value_args = (values_file, "a")
logging.info("Values file: {} (append)".format((values_file)))
else:
value_args = (values_file, "w")
logging.info("Values file: {} (new file)".format(
(values_file)))
if num_conf is None or num_conf == -1:
logging.info("Target Conformer Number: auto")
else:
logging.info("Target Conformer Number: {:d}".format(num_conf))
if first is None or first == -1:
logging.info("First Conformers Number: all")
else:
logging.info("First Conformers Number: {:d}".format(first))
logging.info("Pool Multiplier: {:d}".format(pool_multiplier))
logging.info("RMSD Cutoff: {:.4g}".format(rmsd_cutoff))
if max_energy_diff is None:
logging.info("Maximum Energy Difference: None")
else:
logging.info("Maximum Energy Difference: {:.4g} kcal".format(
max_energy_diff))
logging.info("Forcefield: {}".format(forcefield.upper()))
if seed != -1:
logging.info("Seed: {:d}".format(seed))
logging.info("Starting.")
else:
data_iterator = iter([])
gen_conf_kwargs = {
"out_dir": out_dir,
"num_conf": num_conf,
"rmsd_cutoff": rmsd_cutoff,
"max_energy_diff": max_energy_diff,
"forcefield": forcefield,
"pool_multiplier": pool_multiplier,
"first": first,
"seed": seed,
"save": True,
"overwrite": overwrite,
"compress": compress,
}
run_kwargs = {"kwargs": gen_conf_kwargs}
results_iterator = para.run_gen(generate_conformers, data_iterator,
**run_kwargs)
if para.is_master() and values_file is not None:
hdf5_buffer = HDF5Buffer(*value_args)
for result, data in results_iterator:
if (para.is_master() and values_file is not None
and result is not False):
values_to_hdf5(hdf5_buffer, result)
if para.is_master() and values_file is not None:
hdf5_buffer.flush()
hdf5_buffer.close()