diff --git a/README.md b/README.md index 7be5fc7f47d5db027d120b8024982df93db95b74..2ec01f6ac0cf05befbafbb0549a419206d1f9ab1 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,346 @@ --- license: mit +task_categories: +- text-classification +- text2text-generation +- translation +- zero-shot-classification +tags: +- chemistry +- biology +- SMILES +- benchmark +size_categories: +- 10k 0.4 to the central molecules, and each cluster has one similar molecule in the train set, representing known hit. + +- `data/lo/drd2` -- for DRD2-Lo +- `data/lo/kcnh2` -- for KCNH2-Lo +- `data/lo/kdr` -- for KDR-Lo + +There are three splits of the datasets. Use only the first split for the hyperparameter tuning. Train your model with the same hyperparameters for all the three splits and calculate mean metric. + +Metric: spearman correlation is calculated for each cluster in the test set and the mean is taken. + +### Dataset Description + +- **Curated by:** Simon Steshin + +- **License:** MIT + +### Dataset Sources [optional] + + + +- **Repository:** https://github.com/SteshinSS/lohi_neurips2023 +- **Paper:** https://arxiv.org/abs/2310.06399 + + +## Uses + +Bechmarking chemical property prediction models. + + + + + + + + + +## Dataset Structure + +The data are divided into the Hit Identification (`hi`, binary classification) and Lead Optimization (`lo`, regression) tasks. Within each are several datasets from a number of assays. Within each of these are three splits of train and test. + +Each split is in a separate pair of train and test files. So the files for split 1 are in `train_1.csv.gz`, `test_1.csv.gz` and the files for split 2 are in `train_2.csv.gz`, `test_2.csv.gz`. + +``` +. +├── hi +│ ├── drd2 +│ │ ├── test_1.csv.gz +│ │ ├── test_2.csv.gz +│ │ ├── test_3.csv.gz +│ │ ├── train_1.csv.gz +│ │ ├── train_2.csv.gz +│ │ └── train_3.csv.gz +│ ├── hiv +│ │ ├── test_1.csv.gz +│ │ ├── test_2.csv.gz +│ │ ├── test_3.csv.gz +│ │ ├── train_1.csv.gz +│ │ ├── train_2.csv.gz +│ │ └── train_3.csv.gz +│ ├── kdr +│ │ ├── test_1.csv.gz +│ │ ├── test_2.csv.gz +│ │ ├── test_3.csv.gz +│ │ ├── train_1.csv.gz +│ │ ├── train_2.csv.gz +│ │ └── train_3.csv.gz +│ └── sol +│ ├── test_1.csv.gz +│ ├── test_2.csv.gz +│ ├── test_3.csv.gz +│ ├── train_1.csv.gz +│ ├── train_2.csv.gz +│ └── train_3.csv.gz +└── lo + ├── drd2 + │ ├── test_1.csv.gz + │ ├── test_2.csv.gz + │ ├── test_3.csv.gz + │ ├── train_1.csv.gz + │ ├── train_2.csv.gz + │ └── train_3.csv.gz + ├── kcnh2 + │ ├── test_1.csv.gz + │ ├── test_2.csv.gz + │ ├── test_3.csv.gz + │ ├── train_1.csv.gz + │ ├── train_2.csv.gz + │ └── train_3.csv.gz + └── kdr + ├── test_1.csv.gz + ├── test_2.csv.gz + ├── test_3.csv.gz + ├── train_1.csv.gz + ├── train_2.csv.gz + └── train_3.csv.gz +``` + +The column headings of the data are: + +- **smiles**: SMILES string +- **value**: The assay result. This is True/False for `hi` and numeric for `lo`. +- **id**: Numeric structure identifier +- **inchikey**: Unique structure identifier +- **scaffold**: Murcko scaffold +- **mwt**: Molecular weight +- **clogp**: Crippen LogP +- **tpsa**: Calculated topological polar surface area. + +The `hi` datasets also have a `cluster` column, indicating the structural cluster of the compound. + +## Dataset Creation + +### Curation Rationale + +To make the Lo-Hi Benchmark readily available with light preprocessing. + +#### Data Collection and Processing + +Additional properties were calculated using [schemist](https://github.com/scbirlab/schemist), a tool for processing chemical datasets. + +#### Who are the source data producers? + +Simon Steshin (https://github.com/SteshinSS). + +#### Personal and Sensitive Information + +None + + + + + + + + + + + + + +## Citation + + + +**BibTeX:** + +``` +@misc{steshin2023lohipracticalmldrug, + title={Lo-Hi: Practical ML Drug Discovery Benchmark}, + author={Simon Steshin}, + year={2023}, + eprint={2310.06399}, + archivePrefix={arXiv}, + primaryClass={cs.LG}, + url={https://arxiv.org/abs/2310.06399}, +} +``` + + + + + + + + + +## Dataset Card Contact + +[@eachanjohnson](https://huggingface.co/eachanjohnson) \ No newline at end of file diff --git a/hi/drd2/test_1.csv.gz b/hi/drd2/test_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..047b9b04cb151e9ab46452cd15172d3a4f8749bc --- /dev/null +++ b/hi/drd2/test_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d9312917f462fdf53c2f5dd5a19f6274811a762b248a3c6b8cac6e645ecaf93 +size 52556 diff --git a/hi/drd2/test_1.log b/hi/drd2/test_1.log new file mode 100644 index 0000000000000000000000000000000000000000..fa921213f03916804bce17619216ecc6dd579656 --- /dev/null +++ b/hi/drd2/test_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.75s/it] 2it [00:02, 1.11it/s] 2it [00:02, 1.03s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:02.121187 diff --git a/hi/drd2/test_2.csv.gz b/hi/drd2/test_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..27463cfc3c3572cec8e7d16a594c6e2c85f4cccc --- /dev/null +++ b/hi/drd2/test_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f03f5ae2071e19a95e7fcb9a2f99e98e37f6fe7459eb3c5178a24482a411e05f +size 53288 diff --git a/hi/drd2/test_2.log b/hi/drd2/test_2.log new file mode 100644 index 0000000000000000000000000000000000000000..27228dfb6bd8dcd6bb844181be80525dbf8372a2 --- /dev/null +++ b/hi/drd2/test_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:02, 2.01s/it] 2it [00:02, 1.03s/it] 2it [00:02, 1.18s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:02.359903 diff --git a/hi/drd2/test_3.csv.gz b/hi/drd2/test_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..aa60ec13a782ce97a5254f1fabbcb1f2e7973599 --- /dev/null +++ b/hi/drd2/test_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b7ff5cd4e5216e143766bedf1dbd4ac36d6afa106873dd3f64c3878a427f4a7 +size 53106 diff --git a/hi/drd2/test_3.log b/hi/drd2/test_3.log new file mode 100644 index 0000000000000000000000000000000000000000..93f75d0e75f2f6fc3d0894bf2a025cc5ba8eb238 --- /dev/null +++ b/hi/drd2/test_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.83s/it] 2it [00:02, 1.06it/s] 2it [00:02, 1.08s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:02.157747 diff --git a/hi/drd2/train_1.csv.gz b/hi/drd2/train_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..8f916dcc73820fc7452952faa2f066affd161fd9 --- /dev/null +++ b/hi/drd2/train_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:634d250fd856e3962486d67268297f6b3820d274ca7430554362011d00c2eced +size 106149 diff --git a/hi/drd2/train_1.log b/hi/drd2/train_1.log new file mode 100644 index 0000000000000000000000000000000000000000..8fd8d65d9953440e2f08b91b6e518d6e0fab99aa --- /dev/null +++ b/hi/drd2/train_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.84s/it] 2it [00:03, 1.91s/it] 3it [00:04, 1.35s/it] 3it [00:04, 1.50s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:04.495817 diff --git a/hi/drd2/train_2.csv.gz b/hi/drd2/train_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..4ac31e3f0aa51ac855068531cd4455e11cbdb45d --- /dev/null +++ b/hi/drd2/train_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b837c34fb112e5c0ce1f80ea42832aa1b265508fabbbd59f86913602729ca741 +size 105298 diff --git a/hi/drd2/train_2.log b/hi/drd2/train_2.log new file mode 100644 index 0000000000000000000000000000000000000000..34f6d9f3ba87f6017a66ce6851b978fa8ef09145 --- /dev/null +++ b/hi/drd2/train_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.84s/it] 2it [00:03, 1.76s/it] 3it [00:04, 1.24s/it] 3it [00:04, 1.39s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:04.185506 diff --git a/hi/drd2/train_3.csv.gz b/hi/drd2/train_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..8a0a89bbe0b08bbc6aa7f2cd49a983ed5aa688b6 --- /dev/null +++ b/hi/drd2/train_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e344c5f7b4f47c14195200ca7637f54de0e928e5a7714d83d970cafd2b1a4e3 +size 105529 diff --git a/hi/drd2/train_3.log b/hi/drd2/train_3.log new file mode 100644 index 0000000000000000000000000000000000000000..b62e107732680ec12dc878b3f27d51b8621173ab --- /dev/null +++ b/hi/drd2/train_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.97s/it] 2it [00:03, 1.82s/it] 3it [00:04, 1.27s/it] 3it [00:04, 1.43s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:04.311050 diff --git a/hi/hiv/test_1.csv.gz b/hi/hiv/test_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a18afc13096599c17bd6e56ce6f87d2b72b77d5f --- /dev/null +++ b/hi/hiv/test_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed3afceb02f2084cebeb841bb196049121e52fb052dda2f8466b463c90c1272c +size 415731 diff --git a/hi/hiv/test_1.log b/hi/hiv/test_1.log new file mode 100644 index 0000000000000000000000000000000000000000..834561b23d362291ec984ad5b205a21fb188a90c --- /dev/null +++ b/hi/hiv/test_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.80s/it] 2it [00:03, 1.66s/it] 3it [00:04, 1.62s/it] 4it [00:06, 1.59s/it] 5it [00:07, 1.56s/it] 6it [00:09, 1.51s/it] 7it [00:10, 1.53s/it] 8it [00:12, 1.44s/it] 8it [00:12, 1.52s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:12.205503 diff --git a/hi/hiv/test_2.csv.gz b/hi/hiv/test_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..d1e58c6b2f63d293d57f8a2895009bfd84dd3dfc --- /dev/null +++ b/hi/hiv/test_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2c3ca1c88efd6401ad62496b20cb1c5970db05795e2d66d38ecf5f3cd45215c +size 430251 diff --git a/hi/hiv/test_2.log b/hi/hiv/test_2.log new file mode 100644 index 0000000000000000000000000000000000000000..1b9b0789b6559d5f8c80dee2a253b45087c99b10 --- /dev/null +++ b/hi/hiv/test_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.76s/it] 2it [00:03, 1.75s/it] 3it [00:05, 1.72s/it] 4it [00:07, 1.89s/it] 5it [00:09, 1.86s/it] 6it [00:10, 1.74s/it] 7it [00:12, 1.73s/it] 8it [00:13, 1.61s/it] 8it [00:13, 1.71s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:13.731867 diff --git a/hi/hiv/test_3.csv.gz b/hi/hiv/test_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..6e05199abd2c6981df65ccae72fa0fb0f85b1a6e --- /dev/null +++ b/hi/hiv/test_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:beb2ab86d8ff685678682f8c4e0456f7ff2b9227747c6e6cf343fc34c9b3878b +size 422392 diff --git a/hi/hiv/test_3.log b/hi/hiv/test_3.log new file mode 100644 index 0000000000000000000000000000000000000000..34045ba085346c161b6ac9f9c7ba652edea8ed59 --- /dev/null +++ b/hi/hiv/test_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:03, 1.60s/it] 3it [00:04, 1.71s/it] 4it [00:06, 1.68s/it] 5it [00:08, 1.65s/it] 6it [00:09, 1.68s/it] 7it [00:11, 1.63s/it] 8it [00:12, 1.57s/it] 8it [00:12, 1.62s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:12.943592 diff --git a/hi/hiv/train_1.csv.gz b/hi/hiv/train_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..0a949d80813efc868b5509ee6b491783153358c6 --- /dev/null +++ b/hi/hiv/train_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:706956215b69bd8675dcab55db7f69505c33b659c91932a718f95125ef991e61 +size 852320 diff --git a/hi/hiv/train_1.log b/hi/hiv/train_1.log new file mode 100644 index 0000000000000000000000000000000000000000..3ba14d58d57ba3c125acded6c99db937a0365208 --- /dev/null +++ b/hi/hiv/train_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:03, 1.58s/it] 3it [00:04, 1.71s/it] 4it [00:06, 1.67s/it] 5it [00:08, 1.64s/it] 6it [00:09, 1.68s/it] 7it [00:11, 1.62s/it] 8it [00:13, 1.62s/it] 9it [00:14, 1.65s/it] 10it [00:16, 1.67s/it] 11it [00:18, 1.67s/it] 12it [00:20, 1.80s/it] 13it [00:21, 1.78s/it] 14it [00:23, 1.69s/it] 15it [00:25, 1.69s/it] 16it [00:26, 1.52s/it] 16it [00:26, 1.64s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:26.300920 diff --git a/hi/hiv/train_2.csv.gz b/hi/hiv/train_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..93179e3621b69fd41a377997b8592f61ddae5b83 --- /dev/null +++ b/hi/hiv/train_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6ce390bd6fd6eb32109391c0631183884f73231ed89301b070d99c3c04c99a2 +size 837746 diff --git a/hi/hiv/train_2.log b/hi/hiv/train_2.log new file mode 100644 index 0000000000000000000000000000000000000000..853fc6024e943f215263fcc035aab10ec3df7e38 --- /dev/null +++ b/hi/hiv/train_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:03, 1.61s/it] 3it [00:05, 1.73s/it] 4it [00:06, 1.67s/it] 5it [00:08, 1.65s/it] 6it [00:09, 1.68s/it] 7it [00:11, 1.62s/it] 8it [00:13, 1.64s/it] 9it [00:14, 1.68s/it] 10it [00:16, 1.63s/it] 11it [00:18, 1.62s/it] 12it [00:19, 1.60s/it] 13it [00:21, 1.56s/it] 14it [00:22, 1.53s/it] 15it [00:24, 1.54s/it] 16it [00:25, 1.39s/it] 16it [00:25, 1.57s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:25.132069 diff --git a/hi/hiv/train_3.csv.gz b/hi/hiv/train_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a496f9df40ae265b752004bd384edcef999c901c --- /dev/null +++ b/hi/hiv/train_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:118a3e6b41cdb0b48b4582c0c6bf27d9711d4bee0a69656895315702af756f70 +size 845618 diff --git a/hi/hiv/train_3.log b/hi/hiv/train_3.log new file mode 100644 index 0000000000000000000000000000000000000000..d088caab482f34a5d5b7bc9db8ec893865a1fe48 --- /dev/null +++ b/hi/hiv/train_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.74s/it] 2it [00:03, 1.73s/it] 3it [00:05, 1.71s/it] 4it [00:07, 1.87s/it] 5it [00:09, 1.85s/it] 6it [00:10, 1.73s/it] 7it [00:12, 1.72s/it] 8it [00:13, 1.70s/it] 9it [00:15, 1.72s/it] 10it [00:17, 1.66s/it] 11it [00:18, 1.64s/it] 12it [00:20, 1.62s/it] 13it [00:21, 1.58s/it] 14it [00:23, 1.54s/it] 15it [00:24, 1.54s/it] 16it [00:25, 1.39s/it] 16it [00:25, 1.62s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:25.930329 diff --git a/hi/kdr/test_1.csv.gz b/hi/kdr/test_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..99aecb48b7c795cf14a50d04bc1c33a41ead62c5 --- /dev/null +++ b/hi/kdr/test_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d46b59680650a21c87ed5d6c7b2fc9492b60cdc188dbe8e71a193935a67e2ac1 +size 143966 diff --git a/hi/kdr/test_1.log b/hi/kdr/test_1.log new file mode 100644 index 0000000000000000000000000000000000000000..483cc42f80ba99bc50dadb6f76cd253d2a9fc703 --- /dev/null +++ b/hi/kdr/test_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:02, 2.11s/it] 2it [00:04, 2.01s/it] 3it [00:06, 2.00s/it] 4it [00:06, 1.30s/it] 4it [00:06, 1.56s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:06.264822 diff --git a/hi/kdr/test_2.csv.gz b/hi/kdr/test_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..786381db764253f396c0be3ccee4a97dd5d48365 --- /dev/null +++ b/hi/kdr/test_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:75763519c268bff17758444ad44648c2deef65861e25d0eee2852117a485cc93 +size 145053 diff --git a/hi/kdr/test_2.log b/hi/kdr/test_2.log new file mode 100644 index 0000000000000000000000000000000000000000..0b568366d14f1908896ded125ebdd75c569cb8d9 --- /dev/null +++ b/hi/kdr/test_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:02, 2.10s/it] 2it [00:03, 1.98s/it] 3it [00:05, 1.96s/it] 4it [00:06, 1.28s/it] 4it [00:06, 1.54s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:06.181482 diff --git a/hi/kdr/test_3.csv.gz b/hi/kdr/test_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..3c6c58d73c3ee7ea44c550e8494e9108afab02f1 --- /dev/null +++ b/hi/kdr/test_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb8dd85f4969d951af47236f2f9ae8484ba7697d0a85490f26e3a7ca55b1f917 +size 107343 diff --git a/hi/kdr/test_3.log b/hi/kdr/test_3.log new file mode 100644 index 0000000000000000000000000000000000000000..2a2e0c01287d05cd18a5d1a1a7ddb328951b0b2c --- /dev/null +++ b/hi/kdr/test_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:02, 2.04s/it] 2it [00:03, 1.99s/it] 3it [00:04, 1.32s/it] 3it [00:04, 1.51s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:04.545860 diff --git a/hi/kdr/train_1.csv.gz b/hi/kdr/train_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..33981d2a012cbb8c8aa658da5f8fb8a77c42b021 --- /dev/null +++ b/hi/kdr/train_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd5640a3609eb0f13a0b8a541725e5af6a487abcb1ab610e718e3d29bb54187a +size 21412 diff --git a/hi/kdr/train_1.log b/hi/kdr/train_1.log new file mode 100644 index 0000000000000000000000000000000000000000..fcec84d817825a866921b4c5908657683501cbd4 --- /dev/null +++ b/hi/kdr/train_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.06s/it] 1it [00:01, 1.06s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.091749 diff --git a/hi/kdr/train_2.csv.gz b/hi/kdr/train_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..e7e7c68b2906f31b69a517bd53099a93f435561d --- /dev/null +++ b/hi/kdr/train_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3594f9995c80fd70f2c497bc4b0265c92d4c96f66e89eaad0725726257969fb9 +size 20228 diff --git a/hi/kdr/train_2.log b/hi/kdr/train_2.log new file mode 100644 index 0000000000000000000000000000000000000000..2f6073b73a3f413f9adab2665e3ce57d209d41a9 --- /dev/null +++ b/hi/kdr/train_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.00it/s] 1it [00:00, 1.00it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.007965 diff --git a/hi/kdr/train_3.csv.gz b/hi/kdr/train_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..6d7cb3474a7eeca9a0fafec6183f361664fca307 --- /dev/null +++ b/hi/kdr/train_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3925d7bafdb822eb85c07b84f7eb2648826e773a4c8bc71256d9a73dd4f2884c +size 21494 diff --git a/hi/kdr/train_3.log b/hi/kdr/train_3.log new file mode 100644 index 0000000000000000000000000000000000000000..6c7467b8dbd0c3e6000bfc215488ba546c907d69 --- /dev/null +++ b/hi/kdr/train_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.01s/it] 1it [00:01, 1.01s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.022440 diff --git a/hi/sol/test_1.csv.gz b/hi/sol/test_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..c28805fc5800c9d9f55e3233103ca0502438f721 --- /dev/null +++ b/hi/sol/test_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:53d12ceef2676a398f0992956dbfdc72ba82e6c2aabc5f8a72e92e87d9edea0c +size 39208 diff --git a/hi/sol/test_1.log b/hi/sol/test_1.log new file mode 100644 index 0000000000000000000000000000000000000000..3995f3f239c1adc3021c87aaa984516ce60f009d --- /dev/null +++ b/hi/sol/test_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.07s/it] 1it [00:01, 1.07s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.076008 diff --git a/hi/sol/test_2.csv.gz b/hi/sol/test_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..1f30c57cc2778cd0ca19ba49cedd4cf362bd9ad2 --- /dev/null +++ b/hi/sol/test_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a2a06443487974d309f3a4cd52d2c95eb2409498a52b5c64fbc533796ec1ba5 +size 40645 diff --git a/hi/sol/test_2.log b/hi/sol/test_2.log new file mode 100644 index 0000000000000000000000000000000000000000..5e5d5eb6a3af453fedf46ad3bf124323f84e4978 --- /dev/null +++ b/hi/sol/test_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.12s/it] 1it [00:01, 1.12s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.127028 diff --git a/hi/sol/test_3.csv.gz b/hi/sol/test_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..2c4b69752d5cbc5c7775aad75fd27b6acd0de954 --- /dev/null +++ b/hi/sol/test_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b316768689749356836971d75094af4405619e0d2e0099866c9642cf1af527f +size 41147 diff --git a/hi/sol/test_3.log b/hi/sol/test_3.log new file mode 100644 index 0000000000000000000000000000000000000000..e0926a1b33ef5f5b8c8b464bb53a6264d1ee47d2 --- /dev/null +++ b/hi/sol/test_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.12s/it] 1it [00:01, 1.12s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.121637 diff --git a/hi/sol/train_1.csv.gz b/hi/sol/train_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f268e4eb2ca7467c0d7c2d33b8323ebf3b852aca --- /dev/null +++ b/hi/sol/train_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c31a2b8bbc739463555dd65b6ebe27c7e8064dc3ff32236299d50e0b17428da +size 81178 diff --git a/hi/sol/train_1.log b/hi/sol/train_1.log new file mode 100644 index 0000000000000000000000000000000000000000..9ffad2f9b044f612a62574d99e2407ce0ac00396 --- /dev/null +++ b/hi/sol/train_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.58s/it] 2it [00:02, 1.05s/it] 2it [00:02, 1.13s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:02.262331 diff --git a/hi/sol/train_2.csv.gz b/hi/sol/train_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..3302d2b29cdb3b5d722cf54389b3e0c4126475e1 --- /dev/null +++ b/hi/sol/train_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bacca01497a7c288c788926d656bf633e3f7df28325c6b3847b529d2983295db +size 79663 diff --git a/hi/sol/train_2.log b/hi/sol/train_2.log new file mode 100644 index 0000000000000000000000000000000000000000..6bc73d38e92bac17366bdaf2693e5dc86298198d --- /dev/null +++ b/hi/sol/train_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.54s/it] 2it [00:02, 1.03s/it] 2it [00:02, 1.10s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:02.214353 diff --git a/hi/sol/train_3.csv.gz b/hi/sol/train_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..776dac4771393a171d9d4e13a2e2517e3d435bf0 --- /dev/null +++ b/hi/sol/train_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ff87b576913a240cae67991b89e7204baf7a359146e39e051e670da10facf43 +size 79154 diff --git a/hi/sol/train_3.log b/hi/sol/train_3.log new file mode 100644 index 0000000000000000000000000000000000000000..dbe7a571cd6b77d1a3db6b0f71744273560bb56c --- /dev/null +++ b/hi/sol/train_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.52s/it] 2it [00:02, 1.02s/it] 2it [00:02, 1.10s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:02.200573 diff --git a/lo/drd2/test_1.csv.gz b/lo/drd2/test_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..988d50faf1d682e13bc4ea90303a2c8d17f7e071 --- /dev/null +++ b/lo/drd2/test_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f45f321f4115d2f4a00b0c63e0bc25260241fc9cd9a6e9b589e8282b3814516 +size 17614 diff --git a/lo/drd2/test_1.log b/lo/drd2/test_1.log new file mode 100644 index 0000000000000000000000000000000000000000..2c20a212aec371026f0be55e8e761d8bb48294c5 --- /dev/null +++ b/lo/drd2/test_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 2.15it/s] 1it [00:00, 2.14it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.471177 diff --git a/lo/drd2/test_2.csv.gz b/lo/drd2/test_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9d1c53e0122a0d24146731d2943d0f6d055d9d08 --- /dev/null +++ b/lo/drd2/test_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:565f98e0c0a0562a3af923f51ee9d58659efb48314f59d82e47bae9d9a603837 +size 17640 diff --git a/lo/drd2/test_2.log b/lo/drd2/test_2.log new file mode 100644 index 0000000000000000000000000000000000000000..867b11ff42bb75ea0a55e343ee86df32e5f6758d --- /dev/null +++ b/lo/drd2/test_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 2.15it/s] 1it [00:00, 2.15it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.469255 diff --git a/lo/drd2/test_3.csv.gz b/lo/drd2/test_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..30d1aae7779a215f67fd6de428a39417ab85d081 --- /dev/null +++ b/lo/drd2/test_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b6a0c062e6dc1720fd4dac0dc7db40cf0b0905b9edc6dfa8d9c0bfa47b229d0 +size 17520 diff --git a/lo/drd2/test_3.log b/lo/drd2/test_3.log new file mode 100644 index 0000000000000000000000000000000000000000..e8226448ec6d44ec3d7271dccd220917afac1327 --- /dev/null +++ b/lo/drd2/test_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 2.19it/s] 1it [00:00, 2.18it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.462328 diff --git a/lo/drd2/train_1.csv.gz b/lo/drd2/train_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..abc5aba187770362baf72f11288efb4ca61de64b --- /dev/null +++ b/lo/drd2/train_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e18e509edaf4c8302b9a3e7b8c4a566240281ad1d05e4ebbaf1b897758597b2 +size 121690 diff --git a/lo/drd2/train_1.log b/lo/drd2/train_1.log new file mode 100644 index 0000000000000000000000000000000000000000..0996e3ba20519cda3a792557aa58ae099eda6c72 --- /dev/null +++ b/lo/drd2/train_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.81s/it] 2it [00:03, 1.89s/it] 3it [00:04, 1.20s/it] 3it [00:04, 1.38s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:04.133756 diff --git a/lo/drd2/train_2.csv.gz b/lo/drd2/train_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..3d797c565dc37413fca84343b6b49aa91a92b560 --- /dev/null +++ b/lo/drd2/train_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad6781ba8d999db71ec73a3a22ca694b9ef50ecb07c07f1f99fb3664eda4ea67 +size 118741 diff --git a/lo/drd2/train_2.log b/lo/drd2/train_2.log new file mode 100644 index 0000000000000000000000000000000000000000..05fedf305d3604182a03e0d465d733256af8d530 --- /dev/null +++ b/lo/drd2/train_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.85s/it] 2it [00:03, 1.92s/it] 3it [00:04, 1.14s/it] 3it [00:04, 1.34s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:04.025052 diff --git a/lo/drd2/train_3.csv.gz b/lo/drd2/train_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..89ec6a4f4aff2a4e31eb8ccc2beae054f499cef0 --- /dev/null +++ b/lo/drd2/train_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:411b49b367aeeee4996fba861226789922cd88736574934e5898552a423693be +size 124176 diff --git a/lo/drd2/train_3.log b/lo/drd2/train_3.log new file mode 100644 index 0000000000000000000000000000000000000000..9881eb25331df1f72dc692c6ed528ec7742cbfc2 --- /dev/null +++ b/lo/drd2/train_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.86s/it] 2it [00:03, 1.92s/it] 3it [00:04, 1.25s/it] 3it [00:04, 1.43s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:04.286614 diff --git a/lo/kcnh2/test_1.csv.gz b/lo/kcnh2/test_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..4e169d43ea2adfb4ef558ce63a0c6f6b9ddfa0c6 --- /dev/null +++ b/lo/kcnh2/test_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:442cbf3e318f1f3bffb371d9cb2b007f88f22cbd0b8c6ff3adf8b4b45e5162e1 +size 24537 diff --git a/lo/kcnh2/test_1.log b/lo/kcnh2/test_1.log new file mode 100644 index 0000000000000000000000000000000000000000..542ca08dd7cdde0fb8044ebe93665ce276341719 --- /dev/null +++ b/lo/kcnh2/test_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.21it/s] 1it [00:00, 1.21it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.832714 diff --git a/lo/kcnh2/test_2.csv.gz b/lo/kcnh2/test_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..28c1bbede690a7e6d20e2cc517b8abad1d2001ee --- /dev/null +++ b/lo/kcnh2/test_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5136a1c0d632b99a86d743339e47072681aac3e9fed9585253aca9e8dfc99844 +size 24604 diff --git a/lo/kcnh2/test_2.log b/lo/kcnh2/test_2.log new file mode 100644 index 0000000000000000000000000000000000000000..f3eca5d7d5189f5ade0c9d6eab0b617bfeb16fa7 --- /dev/null +++ b/lo/kcnh2/test_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.21it/s] 1it [00:00, 1.21it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.881607 diff --git a/lo/kcnh2/test_3.csv.gz b/lo/kcnh2/test_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..26cf147a3e4858d96020d4d0cc8a96beb9101c4c --- /dev/null +++ b/lo/kcnh2/test_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7ffb7d82609ad056f2bb8f4f63905eb8b73b400ef07e87513bf257e1a3ffe47 +size 24650 diff --git a/lo/kcnh2/test_3.log b/lo/kcnh2/test_3.log new file mode 100644 index 0000000000000000000000000000000000000000..a527b5b98787193029024e9ca82e177f9d12587c --- /dev/null +++ b/lo/kcnh2/test_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.21it/s] 1it [00:00, 1.21it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.861232 diff --git a/lo/kcnh2/train_1.csv.gz b/lo/kcnh2/train_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f65b6cf0cdd0fbd6f46518649d5b7096cdb914b2 --- /dev/null +++ b/lo/kcnh2/train_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:741f171d464ee2f5a0863b81604440adfc8962e21a4ad9eec9dc8ca70fdca004 +size 208989 diff --git a/lo/kcnh2/train_1.log b/lo/kcnh2/train_1.log new file mode 100644 index 0000000000000000000000000000000000000000..14823980601d835a37622b1c7f6a4092cf4bfa34 --- /dev/null +++ b/lo/kcnh2/train_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 2.00s/it] 2it [00:03, 1.99s/it] 3it [00:05, 1.98s/it] 4it [00:06, 1.44s/it] 4it [00:06, 1.64s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:06.570841 diff --git a/lo/kcnh2/train_2.csv.gz b/lo/kcnh2/train_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..7f20210a3ac0371c0273d0747bf4c57eee242546 --- /dev/null +++ b/lo/kcnh2/train_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b71a75d11b7aa736822b9daa6fa16ad5ebd673f1ee73fd7e1e1bb9227d48587c +size 209010 diff --git a/lo/kcnh2/train_2.log b/lo/kcnh2/train_2.log new file mode 100644 index 0000000000000000000000000000000000000000..43666c578331041e6d6929f075e09e1d42f67d85 --- /dev/null +++ b/lo/kcnh2/train_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:02, 2.02s/it] 2it [00:03, 1.97s/it] 3it [00:05, 1.97s/it] 4it [00:06, 1.43s/it] 4it [00:06, 1.63s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:06.543381 diff --git a/lo/kcnh2/train_3.csv.gz b/lo/kcnh2/train_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..bb086a77a3d3921b83960551596d3791d6978d2d --- /dev/null +++ b/lo/kcnh2/train_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c567c847828bf13ea25afb4a69c210d2caa0c82a592d4a15ea17127c26b1d21e +size 209073 diff --git a/lo/kcnh2/train_3.log b/lo/kcnh2/train_3.log new file mode 100644 index 0000000000000000000000000000000000000000..1271013f444602c2ced248e94d83106e891ce63e --- /dev/null +++ b/lo/kcnh2/train_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.98s/it] 2it [00:03, 1.98s/it] 3it [00:05, 1.98s/it] 4it [00:06, 1.44s/it] 4it [00:06, 1.64s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:06.554791 diff --git a/lo/kdr/test_1.csv.gz b/lo/kdr/test_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..1b7c8d86b20cc63deb362c712942fca5c9a78313 --- /dev/null +++ b/lo/kdr/test_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5367c33d0da135620fd8fa8a49982789b6083dddc238c34ab08c05762b4105be +size 27860 diff --git a/lo/kdr/test_1.log b/lo/kdr/test_1.log new file mode 100644 index 0000000000000000000000000000000000000000..54f0dd5ba119ebe0cf657cb8a5796add5833b990 --- /dev/null +++ b/lo/kdr/test_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.16it/s] 1it [00:00, 1.16it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.868617 diff --git a/lo/kdr/test_2.csv.gz b/lo/kdr/test_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a3d5a9b6037d490cfc53ff98dfdb39d7feebac85 --- /dev/null +++ b/lo/kdr/test_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5fd3760ac3e3b31cc6fa9e05cc731830eb7d2488d379870c0e0a6f8400fdbe12 +size 33096 diff --git a/lo/kdr/test_2.log b/lo/kdr/test_2.log new file mode 100644 index 0000000000000000000000000000000000000000..71ffe88bcaab55018ae234393047fd8b77cd0adc --- /dev/null +++ b/lo/kdr/test_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.04s/it] 1it [00:01, 1.04s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.045510 diff --git a/lo/kdr/test_3.csv.gz b/lo/kdr/test_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f66d7410e13f18054410fb7e74956bc8abc2deb6 --- /dev/null +++ b/lo/kdr/test_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:81f363166df913298b3c85c2b3c17035fb569e6be9ec1ece05f9fd0876479c22 +size 26628 diff --git a/lo/kdr/test_3.log b/lo/kdr/test_3.log new file mode 100644 index 0000000000000000000000000000000000000000..8458f6160550260e864921c8b54d4281229b8ba5 --- /dev/null +++ b/lo/kdr/test_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.22it/s] 1it [00:00, 1.22it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.826921 diff --git a/lo/kdr/train_1.csv.gz b/lo/kdr/train_1.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..bda6b076ace37d8b361e5241dc1973f44f249c1a --- /dev/null +++ b/lo/kdr/train_1.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e10e8946f215800283d17c80d81fbab29e1cd42f5d0cd2f2da6e1133c65e3072 +size 33682 diff --git a/lo/kdr/train_1.log b/lo/kdr/train_1.log new file mode 100644 index 0000000000000000000000000000000000000000..2bd881d5873eb7ea72938778b8030de69196c52c --- /dev/null +++ b/lo/kdr/train_1.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.00it/s] 1it [00:00, 1.00it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.007652 diff --git a/lo/kdr/train_2.csv.gz b/lo/kdr/train_2.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..57ee9f7412723298bf119a59840ecc2b40a25881 --- /dev/null +++ b/lo/kdr/train_2.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62611b4b16b0b56957c108a3b2e0ccff880f93c707eabf825e8c1be1e15be6ac +size 33997 diff --git a/lo/kdr/train_2.log b/lo/kdr/train_2.log new file mode 100644 index 0000000000000000000000000000000000000000..0368f025ff47362bf07861115b4754b11061e162 --- /dev/null +++ b/lo/kdr/train_2.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.02s/it] 1it [00:01, 1.02s/it] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:01.024676 diff --git a/lo/kdr/train_3.csv.gz b/lo/kdr/train_3.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..e5ca9af6b0c13061ba991ba1f1ff73c6dfa08518 --- /dev/null +++ b/lo/kdr/train_3.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e93d5c1c4e5562ee57b44170a15c1b4a0ab754c1c13e9446efdfc534ebb31068 +size 33476 diff --git a/lo/kdr/train_3.log b/lo/kdr/train_3.log new file mode 100644 index 0000000000000000000000000000000000000000..e7fc2313ca91272d5e2eec7dc3f3ca88974c1865 --- /dev/null +++ b/lo/kdr/train_3.log @@ -0,0 +1,21 @@ +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:00, 1.01it/s] 1it [00:00, 1.01it/s] +Error counts: + id: 0 + inchikey: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:00:00.994550