Adding model files

MLR-model.pkl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:458803e8f43d308eb22e816a931e36915fbd0f25cb636c006295f13df7580253
+size 622

README.md

@@ -1,3 +1,260 @@
 ---
 license: mit
+library_name: sklearn
+tags:
+- sklearn
+- skops
+- tabular-regression
+model_format: pickle
+model_file: MLR-model.pkl
+widget:
+- structuredData:
+    CAS:
+    - 696-71-9
+    - 94-02-0
+    - 15128-82-2
+    CID:
+    - 12766.0
+    - 7170.0
+    - 27057.0
+    CanonicalSMILES:
+    - canonical: OC1CCCCCCC1
+      original: C1CCCC(CCC1)O
+    - canonical: CCOC(=O)CC(=O)c1ccccc1
+      original: CCOC(=O)CC(=O)C1=CC=CC=C1
+    - canonical: O=[N+]([O-])c1ncccc1O
+      original: C1=CC(=C(N=C1)[N+](=O)[O-])O
+    Cor1-C420 Adduct (M+H):
+    - no Adduct
+    - no Adduct
+    - no Adduct
+    Cor1-C420 Depletion 24 h (%):
+    - 1.0
+    - 1.0
+    - 1.0
+    Cor1-C420 Dimer (%):
+    - 2.0
+    - 5.0
+    - 4.0
+    Cor1-C420 Kmax (1/mM/min):
+    - 6.979399898264935e-06
+    - 6.979399898264935e-06
+    - 6.979399898264935e-06
+    DPRA Cysteine depletion (%):
+    - .nan
+    - 11.2
+    - .nan
+    DPRA Lysine depletion (%):
+    - .nan
+    - 0.9
+    - .nan
+    InChI:
+    - InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2
+    - InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
+    - InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H
+    InChIKey:
+    - FHADSMKORVFYOS-UHFFFAOYSA-N
+    - GKKZMYDNDDMXSE-UHFFFAOYSA-N
+    - QBPDSKPWYWIHGA-UHFFFAOYSA-N
+    IsomericSMILES:
+    - canonical: OC1CCCCCCC1
+      original: C1CCCC(CCC1)O
+    - canonical: CCOC(=O)CC(=O)c1ccccc1
+      original: CCOC(=O)CC(=O)C1=CC=CC=C1
+    - canonical: O=[N+]([O-])c1ncccc1O
+      original: C1=CC(=C(N=C1)[N+](=O)[O-])O
+    KeratinoSens EC1.5 (uM):
+    - 249.6822169
+    - 62.9764329
+    - 4000.0
+    KeratinoSens EC3 (uM):
+    - 4000.0
+    - 689.0
+    - 4000.0
+    KeratinoSens IC50 (uM):
+    - 4000.0
+    - 4000.0
+    - 4000.0
+    KeratinoSens Imax:
+    - 2.830997136
+    - 3.299878249
+    - 1.036847118
+    KeratinoSens Log EC1.5 (uM):
+    - 2.3973876117256947
+    - 1.7991780577657597
+    - 3.6020599913279625
+    KeratinoSens Log IC50 (uM):
+    - 3.6020599913279625
+    - 3.6020599913279625
+    - 3.6020599913279625
+    LLNA EC3 (%):
+    - 100.0
+    - 100.0
+    - 100.0
+    LLNA Log EC3 (%):
+    - 2.0
+    - 2.0
+    - 2.0
+    MW:
+    - 128.21
+    - 192.21
+    - 140.1
+    OPERA Boiling point (°C):
+    - 186.863
+    - 276.068
+    - 323.069
+    OPERA Henry constant (atm/m3):
+    - 7.84426e-06
+    - 5.86618e-07
+    - 9.47507e-08
+    OPERA Log D at pH 5.5:
+    - 2.36
+    - 1.87
+    - -0.01
+    OPERA Log D at pH 7.4:
+    - 2.36
+    - 1.87
+    - -1.69
+    OPERA Melting point (°C):
+    - 25.1423
+    - 49.3271
+    - 128.292
+    OPERA Octanol-air partition coefficient Log Koa:
+    - 6.08747
+    - 6.56126
+    - 6.36287
+    OPERA Octanol-water partition coefficient LogP:
+    - 2.3597
+    - 1.86704
+    - 0.398541
+    OPERA Vapour pressure (mm Hg):
+    - 0.0839894
+    - 0.000406705
+    - 0.00472604
+    OPERA Water solubility (mol/L):
+    - 0.0510404
+    - 0.01476
+    - 0.0416421
+    OPERA pKaa:
+    - 10.68
+    - .nan
+    - 5.31
+    OPERA pKab:
+    - .nan
+    - .nan
+    - .nan
+    SMILES:
+    - canonical: OC1CCCCCCC1
+      original: OC1CCCCCCC1
+    - canonical: CCOC(=O)CC(=O)c1ccccc1
+      original: CCOC(=O)CC(=O)c1ccccc1
+    - canonical: O=[N+]([O-])c1ncccc1O
+      original: OC1=CC=CN=C1[N+]([O-])=O
+    TIMES Log Vapour pressure (Pa):
+    - 0.8564932564458658
+    - -0.2851674875666674
+    - -0.9385475209128068
+    Vapour pressure (Pa):
+    - 7.1861
+    - 0.5186
+    - 0.1152
+    cLogP:
+    - 2.285000000003492
+    - 1.206000000005588
+    - 0.5590000000020154
+    hCLAT CV75 (ug/mL):
+    - .nan
+    - 571.0951916
+    - .nan
+    hCLAT Call:
+    - .nan
+    - 0.0
+    - .nan
+    hCLAT EC150 (ug/mL):
+    - .nan
+    - .nan
+    - .nan
+    hCLAT EC200 (ug/mL):
+    - .nan
+    - .nan
+    - .nan
+    hCLAT MIT (ug/mL):
+    - .nan
+    - .nan
+    - .nan
+    kDPRA Call: []
+    kDPRA Log rate (1/s/M):
+    - .nan
+    - .nan
+    - .nan
 ---
+
+# Model description
+
+[More Information Needed]
+
+## Intended uses & limitations
+
+[More Information Needed]
+
+## Training Procedure
+
+[More Information Needed]
+
+### Hyperparameters
+
+<details>
+<summary> Click to expand </summary>
+
+| Hyperparameter   | Value   |
+|------------------|---------|
+| copy_X           | True    |
+| fit_intercept    | True    |
+| n_jobs           |         |
+| positive         | False   |
+
+</details>
+
+### Model Plot
+
+<style>#sk-container-id-1 {color: black;background-color: white;}#sk-container-id-1 pre{padding: 0;}#sk-container-id-1 div.sk-toggleable {background-color: white;}#sk-container-id-1 label.sk-toggleable__label {cursor: pointer;display: block;width: 100%;margin-bottom: 0;padding: 0.3em;box-sizing: border-box;text-align: center;}#sk-container-id-1 label.sk-toggleable__label-arrow:before {content: "▸";float: left;margin-right: 0.25em;color: #696969;}#sk-container-id-1 label.sk-toggleable__label-arrow:hover:before {color: black;}#sk-container-id-1 div.sk-estimator:hover label.sk-toggleable__label-arrow:before {color: black;}#sk-container-id-1 div.sk-toggleable__content {max-height: 0;max-width: 0;overflow: hidden;text-align: left;background-color: #f0f8ff;}#sk-container-id-1 div.sk-toggleable__content pre {margin: 0.2em;color: black;border-radius: 0.25em;background-color: #f0f8ff;}#sk-container-id-1 input.sk-toggleable__control:checked~div.sk-toggleable__content {max-height: 200px;max-width: 100%;overflow: auto;}#sk-container-id-1 input.sk-toggleable__control:checked~label.sk-toggleable__label-arrow:before {content: "▾";}#sk-container-id-1 div.sk-estimator input.sk-toggleable__control:checked~label.sk-toggleable__label {background-color: #d4ebff;}#sk-container-id-1 div.sk-label input.sk-toggleable__control:checked~label.sk-toggleable__label {background-color: #d4ebff;}#sk-container-id-1 input.sk-hidden--visually {border: 0;clip: rect(1px 1px 1px 1px);clip: rect(1px, 1px, 1px, 1px);height: 1px;margin: -1px;overflow: hidden;padding: 0;position: absolute;width: 1px;}#sk-container-id-1 div.sk-estimator {font-family: monospace;background-color: #f0f8ff;border: 1px dotted black;border-radius: 0.25em;box-sizing: border-box;margin-bottom: 0.5em;}#sk-container-id-1 div.sk-estimator:hover {background-color: #d4ebff;}#sk-container-id-1 div.sk-parallel-item::after {content: "";width: 100%;border-bottom: 1px solid gray;flex-grow: 1;}#sk-container-id-1 div.sk-label:hover label.sk-toggleable__label {background-color: #d4ebff;}#sk-container-id-1 div.sk-serial::before {content: "";position: absolute;border-left: 1px solid gray;box-sizing: border-box;top: 0;bottom: 0;left: 50%;z-index: 0;}#sk-container-id-1 div.sk-serial {display: flex;flex-direction: column;align-items: center;background-color: white;padding-right: 0.2em;padding-left: 0.2em;position: relative;}#sk-container-id-1 div.sk-item {position: relative;z-index: 1;}#sk-container-id-1 div.sk-parallel {display: flex;align-items: stretch;justify-content: center;background-color: white;position: relative;}#sk-container-id-1 div.sk-item::before, #sk-container-id-1 div.sk-parallel-item::before {content: "";position: absolute;border-left: 1px solid gray;box-sizing: border-box;top: 0;bottom: 0;left: 50%;z-index: -1;}#sk-container-id-1 div.sk-parallel-item {display: flex;flex-direction: column;z-index: 1;position: relative;background-color: white;}#sk-container-id-1 div.sk-parallel-item:first-child::after {align-self: flex-end;width: 50%;}#sk-container-id-1 div.sk-parallel-item:last-child::after {align-self: flex-start;width: 50%;}#sk-container-id-1 div.sk-parallel-item:only-child::after {width: 0;}#sk-container-id-1 div.sk-dashed-wrapped {border: 1px dashed gray;margin: 0 0.4em 0.5em 0.4em;box-sizing: border-box;padding-bottom: 0.4em;background-color: white;}#sk-container-id-1 div.sk-label label {font-family: monospace;font-weight: bold;display: inline-block;line-height: 1.2em;}#sk-container-id-1 div.sk-label-container {text-align: center;}#sk-container-id-1 div.sk-container {/* jupyter's `normalize.less` sets `[hidden] { display: none; }` but bootstrap.min.css set `[hidden] { display: none !important; }` so we also need the `!important` here to be able to override the default hidden behavior on the sphinx rendered scikit-learn.org. See: https://github.com/scikit-learn/scikit-learn/issues/21755 */display: inline-block !important;position: relative;}#sk-container-id-1 div.sk-text-repr-fallback {display: none;}</style><div id="sk-container-id-1" class="sk-top-container" style="overflow: auto;"><div class="sk-text-repr-fallback"><pre>LinearRegression()</pre><b>In a Jupyter environment, please rerun this cell to show the HTML representation or trust the notebook. <br />On GitHub, the HTML representation is unable to render, please try loading this page with nbviewer.org.</b></div><div class="sk-container" hidden><div class="sk-item"><div class="sk-estimator sk-toggleable"><input class="sk-toggleable__control sk-hidden--visually" id="sk-estimator-id-1" type="checkbox" checked><label for="sk-estimator-id-1" class="sk-toggleable__label sk-toggleable__label-arrow">LinearRegression</label><div class="sk-toggleable__content"><pre>LinearRegression()</pre></div></div></div></div></div>
+
+## Evaluation Results
+
+[More Information Needed]
+
+# How to Get Started with the Model
+
+[More Information Needed]
+
+# Model Card Authors
+
+This model card is written by following authors:
+
+[More Information Needed]
+
+# Model Card Contact
+
+You can contact the model card authors through following channels:
+[More Information Needed]
+
+# Citation
+
+Below you can find information related to citation.
+
+**BibTeX:**
+```
+[More Information Needed]
+```
+
+# model_card_authors
+
+Tomaz Mohoric
+
+# limitations
+
+This model is intended for educational purposes.
+
+# model_description
+
+This is a multiple linear regression model on a skin sensitisation dataset.

config.json

@@ -0,0 +1,302 @@
+{
+    "sklearn": {
+        "columns": [
+            "CAS",
+            "MW",
+            "SMILES",
+            "CID",
+            "CanonicalSMILES",
+            "IsomericSMILES",
+            "InChI",
+            "InChIKey",
+            "Cor1-C420 Depletion 24 h (%)",
+            "Cor1-C420 Dimer (%)",
+            "Cor1-C420 Kmax (1/mM/min)",
+            "DPRA Cysteine depletion (%)",
+            "DPRA Lysine depletion (%)",
+            "KeratinoSens EC1.5 (uM)",
+            "KeratinoSens EC3 (uM)",
+            "KeratinoSens IC50 (uM)",
+            "KeratinoSens Imax",
+            "LLNA EC3 (%)",
+            "hCLAT CV75 (ug/mL)",
+            "hCLAT Call",
+            "hCLAT EC150 (ug/mL)",
+            "hCLAT EC200 (ug/mL)",
+            "hCLAT MIT (ug/mL)",
+            "kDPRA Log rate (1/s/M)",
+            "Cor1-C420 Adduct (M+H)",
+            "kDPRA Call",
+            "OPERA Boiling point (\u00b0C)",
+            "OPERA Henry constant (atm/m3)",
+            "OPERA Log D at pH 5.5",
+            "OPERA Log D at pH 7.4",
+            "OPERA Melting point (\u00b0C)",
+            "OPERA Octanol-air partition coefficient Log Koa",
+            "OPERA Octanol-water partition coefficient LogP",
+            "OPERA Vapour pressure (mm Hg)",
+            "OPERA Water solubility (mol/L)",
+            "OPERA pKaa",
+            "OPERA pKab",
+            "TIMES Log Vapour pressure (Pa)",
+            "Vapour pressure (Pa)",
+            "cLogP",
+            "LLNA Log EC3 (%)",
+            "KeratinoSens Log EC1.5 (uM)",
+            "KeratinoSens Log IC50 (uM)"
+        ],
+        "environment": [
+            "scikit-learn=1.2.2"
+        ],
+        "example_input": {
+            "CAS": [
+                "696-71-9",
+                "94-02-0",
+                "15128-82-2"
+            ],
+            "CID": [
+                12766.0,
+                7170.0,
+                27057.0
+            ],
+            "CanonicalSMILES": [
+                {
+                    "canonical": "OC1CCCCCCC1",
+                    "original": "C1CCCC(CCC1)O"
+                },
+                {
+                    "canonical": "CCOC(=O)CC(=O)c1ccccc1",
+                    "original": "CCOC(=O)CC(=O)C1=CC=CC=C1"
+                },
+                {
+                    "canonical": "O=[N+]([O-])c1ncccc1O",
+                    "original": "C1=CC(=C(N=C1)[N+](=O)[O-])O"
+                }
+            ],
+            "Cor1-C420 Adduct (M+H)": [
+                "no Adduct",
+                "no Adduct",
+                "no Adduct"
+            ],
+            "Cor1-C420 Depletion 24 h (%)": [
+                1.0,
+                1.0,
+                1.0
+            ],
+            "Cor1-C420 Dimer (%)": [
+                2.0,
+                5.0,
+                4.0
+            ],
+            "Cor1-C420 Kmax (1/mM/min)": [
+                6.979399898264935e-06,
+                6.979399898264935e-06,
+                6.979399898264935e-06
+            ],
+            "DPRA Cysteine depletion (%)": [
+                NaN,
+                11.2,
+                NaN
+            ],
+            "DPRA Lysine depletion (%)": [
+                NaN,
+                0.9,
+                NaN
+            ],
+            "InChI": [
+                "InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2",
+                "InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",
+                "InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H"
+            ],
+            "InChIKey": [
+                "FHADSMKORVFYOS-UHFFFAOYSA-N",
+                "GKKZMYDNDDMXSE-UHFFFAOYSA-N",
+                "QBPDSKPWYWIHGA-UHFFFAOYSA-N"
+            ],
+            "IsomericSMILES": [
+                {
+                    "canonical": "OC1CCCCCCC1",
+                    "original": "C1CCCC(CCC1)O"
+                },
+                {
+                    "canonical": "CCOC(=O)CC(=O)c1ccccc1",
+                    "original": "CCOC(=O)CC(=O)C1=CC=CC=C1"
+                },
+                {
+                    "canonical": "O=[N+]([O-])c1ncccc1O",
+                    "original": "C1=CC(=C(N=C1)[N+](=O)[O-])O"
+                }
+            ],
+            "KeratinoSens EC1.5 (uM)": [
+                249.6822169,
+                62.9764329,
+                4000.0
+            ],
+            "KeratinoSens EC3 (uM)": [
+                4000.0,
+                689.0,
+                4000.0
+            ],
+            "KeratinoSens IC50 (uM)": [
+                4000.0,
+                4000.0,
+                4000.0
+            ],
+            "KeratinoSens Imax": [
+                2.830997136,
+                3.299878249,
+                1.036847118
+            ],
+            "KeratinoSens Log EC1.5 (uM)": [
+                2.3973876117256947,
+                1.7991780577657597,
+                3.6020599913279625
+            ],
+            "KeratinoSens Log IC50 (uM)": [
+                3.6020599913279625,
+                3.6020599913279625,
+                3.6020599913279625
+            ],
+            "LLNA EC3 (%)": [
+                100.0,
+                100.0,
+                100.0
+            ],
+            "LLNA Log EC3 (%)": [
+                2.0,
+                2.0,
+                2.0
+            ],
+            "MW": [
+                128.21,
+                192.21,
+                140.1
+            ],
+            "OPERA Boiling point (\u00b0C)": [
+                186.863,
+                276.068,
+                323.069
+            ],
+            "OPERA Henry constant (atm/m3)": [
+                7.84426e-06,
+                5.86618e-07,
+                9.47507e-08
+            ],
+            "OPERA Log D at pH 5.5": [
+                2.36,
+                1.87,
+                -0.01
+            ],
+            "OPERA Log D at pH 7.4": [
+                2.36,
+                1.87,
+                -1.69
+            ],
+            "OPERA Melting point (\u00b0C)": [
+                25.1423,
+                49.3271,
+                128.292
+            ],
+            "OPERA Octanol-air partition coefficient Log Koa": [
+                6.08747,
+                6.56126,
+                6.36287
+            ],
+            "OPERA Octanol-water partition coefficient LogP": [
+                2.3597,
+                1.86704,
+                0.398541
+            ],
+            "OPERA Vapour pressure (mm Hg)": [
+                0.0839894,
+                0.000406705,
+                0.00472604
+            ],
+            "OPERA Water solubility (mol/L)": [
+                0.0510404,
+                0.01476,
+                0.0416421
+            ],
+            "OPERA pKaa": [
+                10.68,
+                NaN,
+                5.31
+            ],
+            "OPERA pKab": [
+                NaN,
+                NaN,
+                NaN
+            ],
+            "SMILES": [
+                {
+                    "canonical": "OC1CCCCCCC1",
+                    "original": "OC1CCCCCCC1"
+                },
+                {
+                    "canonical": "CCOC(=O)CC(=O)c1ccccc1",
+                    "original": "CCOC(=O)CC(=O)c1ccccc1"
+                },
+                {
+                    "canonical": "O=[N+]([O-])c1ncccc1O",
+                    "original": "OC1=CC=CN=C1[N+]([O-])=O"
+                }
+            ],
+            "TIMES Log Vapour pressure (Pa)": [
+                0.8564932564458658,
+                -0.2851674875666674,
+                -0.9385475209128068
+            ],
+            "Vapour pressure (Pa)": [
+                7.1861,
+                0.5186,
+                0.1152
+            ],
+            "cLogP": [
+                2.285000000003492,
+                1.206000000005588,
+                0.5590000000020154
+            ],
+            "hCLAT CV75 (ug/mL)": [
+                NaN,
+                571.0951916,
+                NaN
+            ],
+            "hCLAT Call": [
+                NaN,
+                0.0,
+                NaN
+            ],
+            "hCLAT EC150 (ug/mL)": [
+                NaN,
+                NaN,
+                NaN
+            ],
+            "hCLAT EC200 (ug/mL)": [
+                NaN,
+                NaN,
+                NaN
+            ],
+            "hCLAT MIT (ug/mL)": [
+                NaN,
+                NaN,
+                NaN
+            ],
+            "kDPRA Call": [
+                null,
+                null,
+                null
+            ],
+            "kDPRA Log rate (1/s/M)": [
+                NaN,
+                NaN,
+                NaN
+            ]
+        },
+        "model": {
+            "file": "MLR-model.pkl"
+        },
+        "model_format": "pickle",
+        "task": "tabular-regression",
+        "use_intelex": false
+    }
+}