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filter_check.py
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filter_check.py
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# checking to see which of our filters is removing all of the new torsion
# multiplicity data
import importlib
import logging
import sys
import warnings
from openff.qcsubmit.results import (
OptimizationResultCollection,
TorsionDriveResultCollection,
)
from openff.qcsubmit.results.filters import (
ConformerRMSDFilter,
ConnectivityFilter,
ElementFilter,
HydrogenBondFilter,
RecordStatusFilter,
UnperceivableStereoFilter,
)
from qcportal.models.records import RecordStatusEnum
sys.path.append("02_curate-data")
filters = importlib.import_module("filters")
logging.getLogger("openff").setLevel(logging.ERROR)
warnings.filterwarnings("ignore", category=UserWarning)
# copy pasta from 02/filters.py
def filter_td_data(dataset: "TorsionDriveResultCollection"):
key = list(dataset.entries.keys())[0]
last = len(dataset.entries[key])
print(f"initial len: {last}")
elements = ["H", "C", "N", "O", "S", "P", "F", "Cl", "Br"]
for i, filt in enumerate(
[
HydrogenBondFilter(method="baker-hubbard"),
RecordStatusFilter(status=RecordStatusEnum.complete),
ConnectivityFilter(tolerance=1.2),
UnperceivableStereoFilter(),
ElementFilter(allowed_elements=elements),
filters.ChargeCheckFilter(),
]
):
dataset = dataset.filter(filt)
new = len(dataset.entries[key])
print(f"len after {filt.__class__}: {new} Δ: {last - new}")
last = new
return dataset
def filter_opt_data(dataset):
key = list(dataset.entries.keys())[0]
last = len(dataset.entries[key])
print(f"initial len: {last}")
elements = ["H", "C", "N", "O", "S", "P", "F", "Cl", "Br"]
for filt in [
RecordStatusFilter(status=RecordStatusEnum.complete),
ConnectivityFilter(tolerance=1.2),
UnperceivableStereoFilter(),
ElementFilter(allowed_elements=elements),
ConformerRMSDFilter(max_conformers=12),
filters.ChargeCheckFilter(),
]:
dataset = dataset.filter(filt)
new = len(dataset.entries[key])
print(f"len after {filt.__class__}: {new} Δ: {last - new}")
last = new
return dataset
def check_td():
collection = TorsionDriveResultCollection.parse_file(
"02_curate-data/datasets/core-td.json"
)
filter_td_data(collection)
def check_opt():
collection = OptimizationResultCollection.parse_file(
"02_curate-data/datasets/core-opt.json"
)
filter_opt_data(collection)
if __name__ == "__main__":
core = "02_curate-data/datasets/core-opt.json"
main = "02_curate-data/sage/opt.json"
collection = OptimizationResultCollection.parse_file(main)
final = filter_opt_data(collection)
key = list(final.entries.keys())[0]
print(len(final.entries[key]))