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