Received suggested names/descriptions from original authors
import os
from ord_schema import message_helpers
from ord_schemam.proto import dataset_pb2
from google.protobuf import json_format
dsets = [
("ord_dataset-68cb8b4b2b384e3d85b5b1efae58b203",
"Rapid material-sparing screening of 5760 Suzuki-Miyaura coupling reactions",
"5760 nanoscale flow reactions from https://doi.org/10.1126/science.aap9112 screening a series of electrophiles and nucleophiles against 12 ligands (one blank), 8 bases (one blank), and four solvents."),
("ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72",
"Ni-catalyzed Suzuki Miyaura cross-coupling",
"A nickel-catalyzed Suzuki-Miyaura cross-coupling reaction with various aryl chlorides and aryl boronic acids evaluated with phosphine ligands. From https://www.science.org/doi/10.1126/science.abj4213"),
("ord_dataset-cbcc4048add7468e850b6ec42549c70d",
"Pd-catalyzed Buchwald-Hartwig C-N cross-coupling",
"A palladium-catalyzed Buchwald-Hartwig cross coupling reaction with different precatalysts with different ligands, and bases."),
("ord_dataset-eeba974d3c284aed86d1c1d442260a1e",
"HTE Suzuki coupling dataset",
"Pd-catalyzed Suzuki coupling HTE dataset from Figure 2 of doi:10.1021/jacs.2c08592"),
]
for (_id, name, desc) in dsets:
prefix = _id[12:14]
fname = f"data/{prefix}/{_id}.pb.gz"
#os.system(f"git lfs pull --include \"{fname}\"")
dataset = message_helpers.load_message(fname, dataset_pb2.Dataset)
dataset_web = message_helpers.fetch_dataset(_id)
assert(json_format.MessageToJson(dataset).encode() ==
json_format.MessageToJson(dataset_web).encode())
print(f"Old name: {dataset_web.name}")
print(f"Old desc: {dataset_web.description}")
dataset.name = name
dataset.description = desc
print(f"New name: {dataset.name}")
print(f"New desc: {dataset.description}")
message_helpers.write_message(dataset, fname)
Old name:
Old desc:
New name: Rapid material-sparing screening of 5760 Suzuki-Miyaura coupling reactions
New desc: 5760 nanoscale flow reactions from https://doi.org/10.1126/science.aap9112 screening a series of electrophiles and nucleophiles against 12 ligands (one blank), 8 bases (one blank), and four solvents.
Old name:
Old desc:
New name: Ni-catalyzed Suzuki Miyaura cross-coupling
New desc: A nickel-catalyzed Suzuki-Miyaura cross-coupling reaction with various aryl chlorides and aryl boronic acids evaluated with phosphine ligands. From https://www.science.org/doi/10.1126/science.abj4213
Old name:
Old desc:
New name: Pd-catalyzed Buchwald-Hartwig C-N cross-coupling
New desc: A palladium-catalyzed Buchwald-Hartwig cross coupling reaction with different precatalysts with different ligands, and bases.
Old name:
Old desc:
New name: HTE Suzuki coupling dataset
New desc: Pd-catalyzed Suzuki coupling HTE dataset from Figure 2 of doi:10.1021/jacs.2c08592
Received suggested names/descriptions from original authors