Initial upload

biogen-adme.csv.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:c103a34f381f18d9a4e0575bb7d7d43c622eb3b143562a29081e3aeceaf0400c
+size 323011

biogen-adme_test.csv.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:59be0e95a494a57732c275ac51e91adca461feb10f278314d8b8c2b75909f757
+size 53751

biogen-adme_train.csv.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:30f9139d8b6d64743639da2bc203601fe33641a6fe8249325ed1a3e7a0ec519d
+size 270047

convert.log

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+🚀 Converting between string representations with the following parameters:
+	subcommand: convert
+	output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='/nemo/lab/johnsone/home/users/johnsoe/data/datasets/biogen-adme/ADME_public_set_3521-eoj.csv' mode='r' encoding='UTF-8'>
+	representation: SMILES
+	column: SMILES
+	prefix: None
+	to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f5b3b793240>
+
+Error counts:
+	id: 0
+	inchikey: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:00:05.623413

processing.log

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++ 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

split.log

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+🚀 Splitting table with the following parameters:
+	subcommand: split
+	output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: SMILES
+	prefix: None
+	type: scaffold
+	train: 0.85
+	test: 0.15
+	seed: 1
+	func: <function _split at 0x7f55b081f4c0>
+
+
+Split counts:
+	train: 2993
+	test: 528
+	validation: 0
+⏰ Completed process in 0:00:10.966729