| + schemist convert /nemo/lab/johnsone/home/users/johnsoe/data/datasets/biogen-adme/ADME_public_set_3521-eoj.csv --format csv --column SMILES --to id inchikey smiles scaffold mwt clogp tpsa --options prefix=SCB- | |
| + schemist split --format csv --column SMILES --type scaffold --train 0.85 --test 0.15 --seed 1 | |
| + gzip --best | |
| + for split_name in train test | |
| ++ basename /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz .csv.gz | |
| + split=/nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme_train.csv.gz | |
| ++ zcat /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz | |
| ++ head -n1 | |
| ++ tr , ' | |
| ' | |
| ++ grep -n is_train | |
| ++ cut -d: -f1 | |
| + filter_field=18 | |
| + gzip --best | |
| + cat /dev/fd/63 /dev/fd/62 | |
| ++ zcat /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz | |
| ++ head -n1 | |
| ++ zcat /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz | |
| ++ tail -n+2 | |
| ++ awk -F, -v OFS=, '$18 == "True"' | |
| + for split_name in train test | |
| ++ basename /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz .csv.gz | |
| + split=/nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme_test.csv.gz | |
| ++ zcat /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz | |
| ++ head -n1 | |
| ++ tr , ' | |
| ' | |
| ++ grep -n is_test | |
| ++ cut -d: -f1 | |
| + filter_field=19 | |
| + gzip --best | |
| + cat /dev/fd/63 /dev/fd/62 | |
| ++ zcat /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz | |
| ++ head -n1 | |
| ++ zcat /nemo/lab/johnsone/home/users/johnsoe/data/datasets/fang-2023-biogen-adme/biogen-adme.csv.gz | |
| ++ tail -n+2 | |
| ++ awk -F, -v OFS=, '$19 == "True"' | |
| + set +x | |