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schema: '2.0'
stages:
assign_groups@BSK_3C_Proliferation_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_3C_Proliferation_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_Proliferation_down.tsv
hash: md5
md5: 1fae1f5a1375bcb891bf6b7c58af1f72
size: 94875
assign_groups@BSK_LPS_VCAM1_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_LPS_VCAM1_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_BSK_LPS_VCAM1_down.tsv
hash: md5
md5: 1aa80981088f167989b3b53274057229
size: 85195
create_plots@BSK_3C_Vis_down:
cmd: python ./scripts/05_create_plots.py --endpoint BSK_3C_Vis_down
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_3C_Vis_down_not_counted.tsv.gz
hash: md5
md5: 8ee277b0dd104a7564bb5aa2f9c72058
size: 151256
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_3C_Vis_down.tsv.gz
hash: md5
md5: cd119439e90ee04ec6860f08c7f23b25
size: 233828
outs:
- path: ./data/figures/BSK_3C_Vis_down/calibration_curves.png
hash: md5
md5: 104f85c5b2046df4b525600f850c7a2b
size: 97368
- path: ./data/figures/BSK_3C_Vis_down/data_report.png
hash: md5
md5: d31a39aa558310fbcad376265e53eb02
size: 40472
- path: ./data/figures/BSK_3C_Vis_down/performance_metrics.png
hash: md5
md5: b6cfa14c15e741bd978cee20c87e1e73
size: 40991
- path: ./data/figures/BSK_3C_Vis_down/proba_distribution_chemprop.png
hash: md5
md5: b26992e1281e69e9bebd900e4789bf53
size: 52598
- path: ./data/figures/BSK_3C_Vis_down/proba_distribution_rf.png
hash: md5
md5: 3e8d7e6e4ed4a7b92bbb39eb52ee8497
size: 54899
ml_experiments@BSK_hDFCGF_Proliferation_down:
cmd: python ./scripts/03_ml_experiments.py --endpoint BSK_hDFCGF_Proliferation_down
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path:
data/intermediate_data/presplit_data/presplit_data_BSK_hDFCGF_Proliferation_down.tsv
hash: md5
md5: 9cab3d7d92aa6c44877561ced6de5f0f
size: 100252
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_hDFCGF_Proliferation_down.tsv.gz
hash: md5
md5: 8c196f303cc59691d7144e680767cd9c
size: 162464
neural_fingerprint_predictions@TOX21_ARE_BLA_agonist_ratio:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint TOX21_ARE_BLA_agonist_ratio
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path:
data/intermediate_data/presplit_data/presplit_data_TOX21_ARE_BLA_agonist_ratio.tsv
hash: md5
md5: cd0ab094c6c5a7658495e457abc7d67f
size: 442437
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_TOX21_ARE_BLA_agonist_ratio.tsv.gz
hash: md5
md5: bb624ec5f4861e33de0724553d652ce7
size: 1289359
neural_fingerprint_predictions@BSK_3C_Proliferation_down:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint BSK_3C_Proliferation_down
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_Proliferation_down.tsv
hash: md5
md5: 1fae1f5a1375bcb891bf6b7c58af1f72
size: 94875
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_3C_Proliferation_down.tsv.gz
hash: md5
md5: 53b7358e457270e2e360e57f44a9008f
size: 254730
create_plots@ATG_NRF2_ARE_CIS_up:
cmd: python ./scripts/05_create_plots.py --endpoint ATG_NRF2_ARE_CIS_up
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_ATG_NRF2_ARE_CIS_up_not_counted.tsv.gz
hash: md5
md5: ef18cbc801c839d862d3818b5bc387ab
size: 419136
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_ATG_NRF2_ARE_CIS_up.tsv.gz
hash: md5
md5: eb2bba8bafa9287c4cd49705c71862ca
size: 646275
outs:
- path: ./data/figures/ATG_NRF2_ARE_CIS_up/calibration_curves.png
hash: md5
md5: 7b389c4cee214f24ebcd48d4e4ea8d12
size: 89679
- path: ./data/figures/ATG_NRF2_ARE_CIS_up/data_report.png
hash: md5
md5: 50c067b7a3d8da98661843f4c45a6727
size: 43907
- path: ./data/figures/ATG_NRF2_ARE_CIS_up/performance_metrics.png
hash: md5
md5: e4c6d5791eb6dfd1ee6d71afb7c0e08e
size: 40927
- path: ./data/figures/ATG_NRF2_ARE_CIS_up/proba_distribution_chemprop.png
hash: md5
md5: 5950a95da075dd6075ab28d08f4813ad
size: 48120
- path: ./data/figures/ATG_NRF2_ARE_CIS_up/proba_distribution_rf.png
hash: md5
md5: 5d923163cea987e0263c54dbe2e73c14
size: 52390
ml_experiments@BSK_3C_SRB_down:
cmd: python ./scripts/03_ml_experiments.py --endpoint BSK_3C_SRB_down
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_SRB_down.tsv
hash: md5
md5: a8bbece4e62d3b9358fb1b01388720c8
size: 80988
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_3C_SRB_down.tsv.gz
hash: md5
md5: 243b45f5f2e4192b36d50f2f3acd565a
size: 154904
ml_experiments@CEETOX_H295R_ANDR_dn:
cmd: python ./scripts/03_ml_experiments.py --endpoint CEETOX_H295R_ANDR_dn
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_CEETOX_H295R_ANDR_dn.tsv
hash: md5
md5: a00a7522720704898b199490046c1327
size: 31665
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_CEETOX_H295R_ANDR_dn.tsv.gz
hash: md5
md5: 035d64e8f5c6c47d087fed881c1fa6bb
size: 50779
assign_groups@BSK_hDFCGF_CollagenIII_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_hDFCGF_CollagenIII_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path:
data/intermediate_data/presplit_data/presplit_data_BSK_hDFCGF_CollagenIII_down.tsv
hash: md5
md5: f5ffc2393ae6493baf054bfb0746ea2d
size: 97463
ml_experiments@ATG_PXRE_CIS_up:
cmd: python ./scripts/03_ml_experiments.py --endpoint ATG_PXRE_CIS_up
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_ATG_PXRE_CIS_up.tsv
hash: md5
md5: 9c7ed2fa1f2e09c65ff1542bf8257516
size: 172748
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_ATG_PXRE_CIS_up.tsv.gz
hash: md5
md5: f1a51dce26e0ff73bf56d4de19f49d79
size: 417830
neural_fingerprint_predictions@APR_HepG2_CellLoss_72h_dn:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint APR_HepG2_CellLoss_72h_dn
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_APR_HepG2_CellLoss_72h_dn.tsv
hash: md5
md5: f76a151f71762e7d04f5a334e761deda
size: 69040
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_APR_HepG2_CellLoss_72h_dn.tsv.gz
hash: md5
md5: 722583b0f7f419e8c56b06350c983009
size: 158328
create_plots@BSK_3C_Proliferation_down:
cmd: python ./scripts/05_create_plots.py --endpoint BSK_3C_Proliferation_down
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_3C_Proliferation_down_not_counted.tsv.gz
hash: md5
md5: c2bbeee9c97e4aaa2aac14275ca89b2c
size: 157831
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_3C_Proliferation_down.tsv.gz
hash: md5
md5: 53b7358e457270e2e360e57f44a9008f
size: 254730
outs:
- path: ./data/figures/BSK_3C_Proliferation_down/calibration_curves.png
hash: md5
md5: 399a1e6cf7b8e9a5a4f862101cff7fa1
size: 94478
- path: ./data/figures/BSK_3C_Proliferation_down/data_report.png
hash: md5
md5: fa6fbce2757fb9c20e78050aeeea7825
size: 46296
- path: ./data/figures/BSK_3C_Proliferation_down/performance_metrics.png
hash: md5
md5: 1f2b4f48320d1d175c9068e52c40ea19
size: 39332
- path: ./data/figures/BSK_3C_Proliferation_down/proba_distribution_chemprop.png
hash: md5
md5: e0cd638ae8b0ae9c17d3973a8669dfd2
size: 48920
- path: ./data/figures/BSK_3C_Proliferation_down/proba_distribution_rf.png
hash: md5
md5: b79deee07a9b16b257b99cb2287580fc
size: 55011
assign_groups@BSK_hDFCGF_Proliferation_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_hDFCGF_Proliferation_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path:
data/intermediate_data/presplit_data/presplit_data_BSK_hDFCGF_Proliferation_down.tsv
hash: md5
md5: 9cab3d7d92aa6c44877561ced6de5f0f
size: 100252
neural_fingerprint_predictions@CEETOX_H295R_ANDR_dn:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint CEETOX_H295R_ANDR_dn
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_CEETOX_H295R_ANDR_dn.tsv
hash: md5
md5: a00a7522720704898b199490046c1327
size: 31665
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_CEETOX_H295R_ANDR_dn.tsv.gz
hash: md5
md5: d25684716f000e19bad6b2f56115c009
size: 72935
create_plots@TOX21_TR_LUC_GH3_Antagonist:
cmd: python ./scripts/05_create_plots.py --endpoint TOX21_TR_LUC_GH3_Antagonist
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_TOX21_TR_LUC_GH3_Antagonist_not_counted.tsv.gz
hash: md5
md5: 4a4ce030153728ab345742a0d7515702
size: 944246
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_TOX21_TR_LUC_GH3_Antagonist.tsv.gz
hash: md5
md5: 910d430b9ee76cd0d971ec1472ea86c8
size: 1487880
outs:
- path: ./data/figures/TOX21_TR_LUC_GH3_Antagonist/calibration_curves.png
hash: md5
md5: 24733e5d9b9a095dc83917f7e0cb8293
size: 96343
- path: ./data/figures/TOX21_TR_LUC_GH3_Antagonist/data_report.png
hash: md5
md5: ccbc06e9db04ae64c39d6e0b8aec3955
size: 38236
- path: ./data/figures/TOX21_TR_LUC_GH3_Antagonist/performance_metrics.png
hash: md5
md5: c9006f89084eface3e8f7d273c3f028a
size: 39562
- path: ./data/figures/TOX21_TR_LUC_GH3_Antagonist/proba_distribution_chemprop.png
hash: md5
md5: e8e318ace9d5dab0f2c889c3b4235a82
size: 48273
- path: ./data/figures/TOX21_TR_LUC_GH3_Antagonist/proba_distribution_rf.png
hash: md5
md5: 0aafdbe9ebf316a2372bd0ee6c99ef39
size: 48758
assign_groups@BSK_3C_Vis_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_3C_Vis_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_Vis_down.tsv
hash: md5
md5: 636305e358ba57d38374112e7f69438c
size: 80792
assign_groups@ATG_PXRE_CIS_up:
cmd: python scripts/02_assign_groups.py --endpoint ATG_PXRE_CIS_up --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_ATG_PXRE_CIS_up.tsv
hash: md5
md5: 9c7ed2fa1f2e09c65ff1542bf8257516
size: 172748
create_plots@BSK_hDFCGF_CollagenIII_down:
cmd: python ./scripts/05_create_plots.py --endpoint BSK_hDFCGF_CollagenIII_down
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_hDFCGF_CollagenIII_down_not_counted.tsv.gz
hash: md5
md5: 8fd0a965265558c00a4e5504b8d666cf
size: 155009
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_hDFCGF_CollagenIII_down.tsv.gz
hash: md5
md5: 6de5ceb520c1b163361528de4bfd65bd
size: 240165
outs:
- path: ./data/figures/BSK_hDFCGF_CollagenIII_down/calibration_curves.png
hash: md5
md5: 98c27ad41b37240d6387478151f1a5e9
size: 98511
- path: ./data/figures/BSK_hDFCGF_CollagenIII_down/data_report.png
hash: md5
md5: f1830222d5f785c046fad18be32ad462
size: 38348
- path: ./data/figures/BSK_hDFCGF_CollagenIII_down/performance_metrics.png
hash: md5
md5: 8d155128a44434b810cbea9760515ea4
size: 38804
- path: ./data/figures/BSK_hDFCGF_CollagenIII_down/proba_distribution_chemprop.png
hash: md5
md5: baf59eb0a3313f3d7ec6d82672ca9163
size: 47240
- path: ./data/figures/BSK_hDFCGF_CollagenIII_down/proba_distribution_rf.png
hash: md5
md5: fb51b64680e261db1f9108130e2d4c9f
size: 52136
create_plots@BSK_CASM3C_Proliferation_down:
cmd: python ./scripts/05_create_plots.py --endpoint BSK_CASM3C_Proliferation_down
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_CASM3C_Proliferation_down_not_counted.tsv.gz
hash: md5
md5: 3bb424c7366c022ad60047e32494f8b4
size: 156793
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_CASM3C_Proliferation_down.tsv.gz
hash: md5
md5: 2e27d1ea9437883f5c2105764926825a
size: 250669
outs:
- path: ./data/figures/BSK_CASM3C_Proliferation_down/calibration_curves.png
hash: md5
md5: 7ebb92d13262271554d1a8758d298ca6
size: 93145
- path: ./data/figures/BSK_CASM3C_Proliferation_down/data_report.png
hash: md5
md5: 0bf9bf297f7694c7dbcc4d47cd12ad41
size: 44558
- path: ./data/figures/BSK_CASM3C_Proliferation_down/performance_metrics.png
hash: md5
md5: 676185910ee0626d05008efa2aedd19a
size: 44158
- path: ./data/figures/BSK_CASM3C_Proliferation_down/proba_distribution_chemprop.png
hash: md5
md5: e2ce1639fe4bbebe5a1a48554e99f8f9
size: 50072
- path: ./data/figures/BSK_CASM3C_Proliferation_down/proba_distribution_rf.png
hash: md5
md5: a39218dec09c85f9fbdf1deb9e15e8b9
size: 50069
ml_experiments@BSK_3C_HLADR_down:
cmd: python ./scripts/03_ml_experiments.py --endpoint BSK_3C_HLADR_down
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_HLADR_down.tsv
hash: md5
md5: 18760e63340d387a2ad3f69e13dd8f60
size: 83815
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_3C_HLADR_down.tsv.gz
hash: md5
md5: 45df14bcf312b3cec2cb949c24ada923
size: 155313
create_plots@BSK_3C_HLADR_down:
cmd: python ./scripts/05_create_plots.py --endpoint BSK_3C_HLADR_down
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_3C_HLADR_down_not_counted.tsv.gz
hash: md5
md5: cbacbcf62959c5a04bf4b5dd77865ce7
size: 155385
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_3C_HLADR_down.tsv.gz
hash: md5
md5: 78cd270ca57419c459cfd10127e3755b
size: 235036
outs:
- path: ./data/figures/BSK_3C_HLADR_down/calibration_curves.png
hash: md5
md5: ed2b76132ed0ae116ae5dcad224dc307
size: 99134
- path: ./data/figures/BSK_3C_HLADR_down/data_report.png
hash: md5
md5: dce63d31730cc725cc8f582a676d4e2c
size: 44745
- path: ./data/figures/BSK_3C_HLADR_down/performance_metrics.png
hash: md5
md5: 803b218119974ba547e2498dcf8e7b73
size: 42256
- path: ./data/figures/BSK_3C_HLADR_down/proba_distribution_chemprop.png
hash: md5
md5: ba9b4fa0d634b8001bd8b7f6f91ebc7d
size: 47421
- path: ./data/figures/BSK_3C_HLADR_down/proba_distribution_rf.png
hash: md5
md5: 0e96ece702dca9f1e8b44838e4031662
size: 52049
assign_groups@BSK_SAg_CD40_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_SAg_CD40_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_BSK_SAg_CD40_down.tsv
hash: md5
md5: 8e0de12e3573509b5025069dee411079
size: 83898
neural_fingerprint_predictions@ATG_PXRE_CIS_up:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint ATG_PXRE_CIS_up
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_ATG_PXRE_CIS_up.tsv
hash: md5
md5: 9c7ed2fa1f2e09c65ff1542bf8257516
size: 172748
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_ATG_PXRE_CIS_up.tsv.gz
hash: md5
md5: dc7d049f51f9c323d14a9c5e04d96137
size: 618999
assign_groups@BSK_SAg_CD38_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_SAg_CD38_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_BSK_SAg_CD38_down.tsv
hash: md5
md5: e363b5cf54c637da3b6e453c53e1968d
size: 84052
ml_experiments@BSK_4H_Eotaxin3_down:
cmd: python ./scripts/03_ml_experiments.py --endpoint BSK_4H_Eotaxin3_down
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_BSK_4H_Eotaxin3_down.tsv
hash: md5
md5: 0d98f94cdfc509195244633a0ca04d91
size: 88069
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_4H_Eotaxin3_down.tsv.gz
hash: md5
md5: 8aff0fb09edf343b6201c5311be22119
size: 160196
create_plots@ATG_PXRE_CIS_up:
cmd: python ./scripts/05_create_plots.py --endpoint ATG_PXRE_CIS_up
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_ATG_PXRE_CIS_up_not_counted.tsv.gz
hash: md5
md5: 31219bf4d7058e59bec46dfcc1968b28
size: 421393
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_ATG_PXRE_CIS_up.tsv.gz
hash: md5
md5: dc7d049f51f9c323d14a9c5e04d96137
size: 618999
outs:
- path: ./data/figures/ATG_PXRE_CIS_up/calibration_curves.png
hash: md5
md5: 2f1b700c8fa99445e0c0ae26ac21d0ef
size: 90780
- path: ./data/figures/ATG_PXRE_CIS_up/data_report.png
hash: md5
md5: 7b0fbf15aefaf48ca2a826ca7f036def
size: 45015
- path: ./data/figures/ATG_PXRE_CIS_up/performance_metrics.png
hash: md5
md5: 696edf8427c96551ee72ab8a56e50f2e
size: 42228
- path: ./data/figures/ATG_PXRE_CIS_up/proba_distribution_chemprop.png
hash: md5
md5: 5f5b97026ee87d24ab6ceaa38b3f33df
size: 47851
- path: ./data/figures/ATG_PXRE_CIS_up/proba_distribution_rf.png
hash: md5
md5: 06ae28d885d7bb414f57e154e2d3d7a6
size: 59449
ml_experiments@TOX21_ARE_BLA_agonist_ratio:
cmd: python ./scripts/03_ml_experiments.py --endpoint TOX21_ARE_BLA_agonist_ratio
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path:
data/intermediate_data/presplit_data/presplit_data_TOX21_ARE_BLA_agonist_ratio.tsv
hash: md5
md5: cd0ab094c6c5a7658495e457abc7d67f
size: 442437
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_TOX21_ARE_BLA_agonist_ratio.tsv.gz
hash: md5
md5: 80d0a6bddde3e0d7b436fcaa759d94df
size: 854196
assign_groups@TOX21_TR_LUC_GH3_Antagonist:
cmd: python scripts/02_assign_groups.py --endpoint TOX21_TR_LUC_GH3_Antagonist --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path:
data/intermediate_data/presplit_data/presplit_data_TOX21_TR_LUC_GH3_Antagonist.tsv
hash: md5
md5: e4492fc35a30ccf700ab1b92992de917
size: 497988
ml_experiments@BSK_LPS_VCAM1_down:
cmd: python ./scripts/03_ml_experiments.py --endpoint BSK_LPS_VCAM1_down
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_BSK_LPS_VCAM1_down.tsv
hash: md5
md5: 1aa80981088f167989b3b53274057229
size: 85195
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_LPS_VCAM1_down.tsv.gz
hash: md5
md5: 9233aaad736bfe6650834c87a67ccc1f
size: 154799
assign_groups@BSK_SAg_Proliferation_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_SAg_Proliferation_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path:
data/intermediate_data/presplit_data/presplit_data_BSK_SAg_Proliferation_down.tsv
hash: md5
md5: 4c651c1311e9d52c33071fabe6a8d598
size: 96235
ml_experiments@ATG_NRF2_ARE_CIS_up:
cmd: python ./scripts/03_ml_experiments.py --endpoint ATG_NRF2_ARE_CIS_up
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_ATG_NRF2_ARE_CIS_up.tsv
hash: md5
md5: c8ac706e499925cc4fa43e7b6bfe4b10
size: 185667
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_ATG_NRF2_ARE_CIS_up.tsv.gz
hash: md5
md5: f899a22dbad3af3f8b8a9bf78e1277f1
size: 419056
assign_groups@BSK_3C_SRB_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_3C_SRB_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_SRB_down.tsv
hash: md5
md5: a8bbece4e62d3b9358fb1b01388720c8
size: 80988
neural_fingerprint_predictions@BSK_SAg_Proliferation_down:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint BSK_SAg_Proliferation_down
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path:
data/intermediate_data/presplit_data/presplit_data_BSK_SAg_Proliferation_down.tsv
hash: md5
md5: 4c651c1311e9d52c33071fabe6a8d598
size: 96235
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_SAg_Proliferation_down.tsv.gz
hash: md5
md5: 3607ec98fbee58a6069bc7528405a504
size: 249446
neural_fingerprint_predictions@BSK_hDFCGF_Proliferation_down:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint BSK_hDFCGF_Proliferation_down
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path:
data/intermediate_data/presplit_data/presplit_data_BSK_hDFCGF_Proliferation_down.tsv
hash: md5
md5: 9cab3d7d92aa6c44877561ced6de5f0f
size: 100252
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_hDFCGF_Proliferation_down.tsv.gz
hash: md5
md5: 90122a33d0d51f0cbc525373ed113b1a
size: 253232
create_plots@BSK_SAg_Proliferation_down:
cmd: python ./scripts/05_create_plots.py --endpoint BSK_SAg_Proliferation_down
deps:
- path: ./scripts/05_create_plots.py
hash: md5
md5: 423fa557db8b4f70fedf3a89bc724389
size: 9279
- path:
data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_SAg_Proliferation_down_not_counted.tsv.gz
hash: md5
md5: 4b16e2fa300c814aa418c616a379681f
size: 156840
- path:
data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_SAg_Proliferation_down.tsv.gz
hash: md5
md5: 3607ec98fbee58a6069bc7528405a504
size: 249446
outs:
- path: ./data/figures/BSK_SAg_Proliferation_down/calibration_curves.png
hash: md5
md5: 0a847f11c1446dcd56137f33f4295ee7
size: 93111
- path: ./data/figures/BSK_SAg_Proliferation_down/data_report.png
hash: md5
md5: 3697e29f3f8e7f3f1cd9a3ba589422a9
size: 45430
- path: ./data/figures/BSK_SAg_Proliferation_down/performance_metrics.png
hash: md5
md5: 15f22cb14c62503923b486b540973535
size: 41569
- path: ./data/figures/BSK_SAg_Proliferation_down/proba_distribution_chemprop.png
hash: md5
md5: 4c98391cbc0630e325112e7be36b1b0f
size: 54844
- path: ./data/figures/BSK_SAg_Proliferation_down/proba_distribution_rf.png
hash: md5
md5: 9428dcabefa6c9500554f6bf5c411c4c
size: 49878
neural_fingerprint_predictions@BSK_LPS_VCAM1_down:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint BSK_LPS_VCAM1_down
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_BSK_LPS_VCAM1_down.tsv
hash: md5
md5: 1aa80981088f167989b3b53274057229
size: 85195
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_LPS_VCAM1_down.tsv.gz
hash: md5
md5: ab2a4c8916b57dc83beb75ae82498b44
size: 234896
ml_experiments@TOX21_TR_LUC_GH3_Antagonist:
cmd: python ./scripts/03_ml_experiments.py --endpoint TOX21_TR_LUC_GH3_Antagonist
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path:
data/intermediate_data/presplit_data/presplit_data_TOX21_TR_LUC_GH3_Antagonist.tsv
hash: md5
md5: e4492fc35a30ccf700ab1b92992de917
size: 497988
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_TOX21_TR_LUC_GH3_Antagonist.tsv.gz
hash: md5
md5: e641b6048c39b6820458c65b07852cc2
size: 945141
neural_fingerprint_predictions@BSK_3C_Vis_down:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint BSK_3C_Vis_down
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_Vis_down.tsv
hash: md5
md5: 636305e358ba57d38374112e7f69438c
size: 80792
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_3C_Vis_down.tsv.gz
hash: md5
md5: cd119439e90ee04ec6860f08c7f23b25
size: 233828
neural_fingerprint_predictions@BSK_3C_SRB_down:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint BSK_3C_SRB_down
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_SRB_down.tsv
hash: md5
md5: a8bbece4e62d3b9358fb1b01388720c8
size: 80988
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_BSK_3C_SRB_down.tsv.gz
hash: md5
md5: 49480671fc0e4513daa075b32225ed93
size: 232475
ml_experiments@BSK_3C_Vis_down:
cmd: python ./scripts/03_ml_experiments.py --endpoint BSK_3C_Vis_down
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_Vis_down.tsv
hash: md5
md5: 636305e358ba57d38374112e7f69438c
size: 80792
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_3C_Vis_down.tsv.gz
hash: md5
md5: b2ea6cfa893da35684e74f8dc399ffe9
size: 151671
neural_fingerprint_predictions@ATG_NRF2_ARE_CIS_up:
cmd: python ./scripts/04_neural_fingerprint_predictions.py --endpoint ATG_NRF2_ARE_CIS_up
deps:
- path: ./scripts/04_neural_fingerprint_predictions.py
hash: md5
md5: 1fdc980cbc540cad94ced644eef71a0f
size: 9775
- path: data/intermediate_data/presplit_data/presplit_data_ATG_NRF2_ARE_CIS_up.tsv
hash: md5
md5: c8ac706e499925cc4fa43e7b6bfe4b10
size: 185667
outs:
- path:
./data/intermediate_data/model_predictions/neural_fingerprint_predictions_ATG_NRF2_ARE_CIS_up.tsv.gz
hash: md5
md5: eb2bba8bafa9287c4cd49705c71862ca
size: 646275
ml_experiments@BSK_3C_Proliferation_down:
cmd: python ./scripts/03_ml_experiments.py --endpoint BSK_3C_Proliferation_down
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_Proliferation_down.tsv
hash: md5
md5: 1fae1f5a1375bcb891bf6b7c58af1f72
size: 94875
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_BSK_3C_Proliferation_down.tsv.gz
hash: md5
md5: 94c742974b094c55e54a996fc40a54ee
size: 158172
assign_groups@BSK_3C_HLADR_down:
cmd: python scripts/02_assign_groups.py --endpoint BSK_3C_HLADR_down --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_BSK_3C_HLADR_down.tsv
hash: md5
md5: 18760e63340d387a2ad3f69e13dd8f60
size: 83815
assign_groups@CEETOX_H295R_11DCORT_dn:
cmd: python scripts/02_assign_groups.py --endpoint CEETOX_H295R_11DCORT_dn --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_CEETOX_H295R_11DCORT_dn.tsv
hash: md5
md5: e8104899a97f1b5cabba87eb7cfa9876
size: 32994
assign_groups@ATG_NRF2_ARE_CIS_up:
cmd: python scripts/02_assign_groups.py --endpoint ATG_NRF2_ARE_CIS_up --n_groups
5
deps:
- path: data/intermediate_data/ml_ready_data.tsv
hash: md5
md5: 7c8bf55086ed791b50edceb063af29a8
size: 78377228
- path: scripts/02_assign_groups.py
hash: md5
md5: 13fe593244d198d1bf502c8bd240e0cb
size: 7356
outs:
- path: data/intermediate_data/presplit_data/presplit_data_ATG_NRF2_ARE_CIS_up.tsv
hash: md5
md5: c8ac706e499925cc4fa43e7b6bfe4b10
size: 185667
ml_experiments@APR_HepG2_CellLoss_72h_dn:
cmd: python ./scripts/03_ml_experiments.py --endpoint APR_HepG2_CellLoss_72h_dn
deps:
- path: ./scripts/03_ml_experiments.py
hash: md5
md5: 0f58990a434c1cd14f635f2f9f8c597c
size: 6719
- path: data/intermediate_data/presplit_data/presplit_data_APR_HepG2_CellLoss_72h_dn.tsv
hash: md5
md5: f76a151f71762e7d04f5a334e761deda
size: 69040
outs:
- path:
./data/intermediate_data/model_predictions/morgan_fingerprint_predictions_APR_HepG2_CellLoss_72h_dn.tsv.gz
hash: md5
md5: 9d61d37b530a38f541ad8c4c3533aea2
size: 107055