mlmolprop 1.9.1__tar.gz

mlmolprop-1.9.1/.gitignore

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+# Byte-compiled / cache
+__pycache__/
+*.py[cod]
+
+# Packaging / build artifacts
+*.egg-info/
+build/
+dist/
+*.egg
+
+# Virtual environments
+.venv/
+venv/
+env/
+
+# Testing / coverage
+.pytest_cache/
+.coverage
+htmlcov/
+
+# Editors
+.vscode/
+.idea/
+.DS_Store
+
+# Jupyter
+.ipynb_checkpoints/
+
+# Example notebook outputs (regenerated by running examples/quickstart.ipynb)
+examples/output/

mlmolprop-1.9.1/CITATION.cff

@@ -0,0 +1,10 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it as below."
+title: mlmolprop
+version: 1.9.1
+license: MIT
+authors:
+  - family-names: Shamsara
+    given-names: Jamal
+    orcid: "https://orcid.org/0000-0002-6162-6037"
+repository-code: "https://github.com/shamsaraj/mlmolprop"

mlmolprop-1.9.1/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 Jamal Shamsara
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

mlmolprop-1.9.1/PKG-INFO

@@ -0,0 +1,215 @@
+Metadata-Version: 2.5
+Name: mlmolprop
+Version: 1.9.1
+Summary: Machine learning and cheminformatics toolkit for molecular modeling.
+Project-URL: Homepage, https://github.com/shamsaraj/mlmolprop
+Project-URL: Bug Tracker, https://github.com/shamsaraj/mlmolprop/issues
+Author-email: Jamal Shamsara <jshamsara@yahoo.com>
+License-Expression: MIT
+License-File: LICENSE
+Keywords: cheminformatics,drug-discovery,fingerprints,machine-learning,molecular-descriptors,qsar,rdkit
+Classifier: Development Status :: 5 - Production/Stable
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
+Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Requires-Python: >=3.11
+Requires-Dist: lime>=0.2
+Requires-Dist: matplotlib>=3.9
+Requires-Dist: numpy>=2.0
+Requires-Dist: pandas>=2.2
+Requires-Dist: rdkit>=2024.3
+Requires-Dist: reportlab>=5.0
+Requires-Dist: scikit-learn>=1.5
+Requires-Dist: scipy>=1.13
+Requires-Dist: svglib>=2.1
+Provides-Extra: all
+Requires-Dist: keras>=3.0; extra == 'all'
+Requires-Dist: rlpycairo>=0.4.0; extra == 'all'
+Requires-Dist: torch>=2.0; extra == 'all'
+Requires-Dist: xgboost>=3.0; extra == 'all'
+Provides-Extra: dl
+Requires-Dist: keras>=3.0; extra == 'dl'
+Requires-Dist: torch>=2.0; extra == 'dl'
+Provides-Extra: image
+Requires-Dist: rlpycairo>=0.4.0; extra == 'image'
+Provides-Extra: test
+Requires-Dist: pytest>=8.0; extra == 'test'
+Provides-Extra: torch
+Requires-Dist: torch>=2.0; extra == 'torch'
+Provides-Extra: viz
+Requires-Dist: graphviz; extra == 'viz'
+Provides-Extra: xgboost
+Requires-Dist: xgboost>=3.0; extra == 'xgboost'
+Description-Content-Type: text/markdown
+
+# mlmolprop — Cheminformatics & QSAR Modeling Toolkit
+
+**mlmolprop** is a modular Python framework for cheminformatics and QSAR (Quantitative Structure–Activity Relationship) modeling.
+It enables molecular descriptor generation, fingerprint computation, dataset preprocessing, feature selection, and machine learning analysis — all within one workflow.
+
+This toolkit integrates **RDKit**, **scikit-learn**, **Keras/PyTorch**, **LIME**, and **matplotlib** to streamline molecular data preparation, model building, and interpretation.
+
+---
+
+## Project Structure
+
+| Module | Description |
+|--------|--------------|
+| **basic.py** | Core statistics helpers for QSAR model evaluation (PRESS, R², Q², RMSE, F-statistic, etc.). |
+| **correlation.py** | Detects and removes highly correlated features from datasets. |
+| **processing.py** | Dataset preprocessing — imputation, scaling, normalization, feature selection, correlation filtering, and train/test splitting. |
+| **fingerprint.py** | Generates molecular fingerprints (ECFP, MACCS, Avalon, RDKit, etc.) using RDKit. |
+| **descriptors.py** | Computes molecular descriptors, merges with activity data, and exports QSAR-ready datasets. |
+| **molprep.py** | Prepares molecular structures (SDF/SMILES): salt removal, 3D embedding, charge calculation, and image generation. |
+| **model.py** | Fits and evaluates regression/classification models (PLS, Random Forest, SVM, MLP, a small Keras deep-learning classifier, etc.). |
+| **importance.py** | Explains model predictions with LIME, and partial dependence plots. |
+| **image.py** | Converts molecule/data images to on-disk artifacts (PNG, CSV, SVG). |
+| **plots.py** | Scatter/histogram/2D-histogram/ROC grid plots of a feature set vs. a target. |
+
+---
+
+## Installation
+
+Clone the repository:
+```bash
+git clone https://github.com/shamsaraj/mlmolprop.git
+cd mlmolprop
+```
+
+Create the environment (conda, recommended):
+```bash
+conda env create -f environment.yml
+conda activate mlmolprop
+```
+
+Or install directly with pip:
+```bash
+pip install -e .
+```
+
+> **Note:** the `dl` extra (`M="dl"` in `Model`/`ModelC`) is built on
+> Keras 3 running on the PyTorch backend -- set `KERAS_BACKEND=torch`
+> before using it. This path is tested and verified to build, train, and
+> predict the same way a TensorFlow backend would (see
+> `tests/test_model.py::test_modelc_dl_actually_trains`). On Intel
+> macOS, `pip install "mlmolprop[dl]"` will pull in PyTorch 2.2.2, the
+> newest version PyPI publishes for that platform -- it predates the
+> PyTorch API Keras 3's torch backend needs and fails to import.
+> conda-forge is recommended for the `dl` extra on that platform
+> instead, which has PyTorch 2.13+.
+
+> **Note:** `pip install "mlmolprop[image]"` (needed for
+> `svg_files_to_png()` and `RDimage()`) builds `rlPyCairo`'s `pycairo`
+> dependency from source against a system Cairo install -- there's no
+> prebuilt PyPI wheel on any platform. conda-forge is recommended for
+> this extra instead: `conda install -c conda-forge rlpycairo`.
+
+---
+
+## Usage Overview
+
+### 1. Prepare Molecules
+```python
+from mlmolprop import mol_enumerate
+
+molecules = mol_enumerate("input.sdf", "prepared_3d.sdf", "prepared_2d.sdf")
+```
+
+### 2. Generate Descriptors
+```python
+from mlmolprop import desc, dataframe
+
+desc_data = desc(molecules, source="molecule")
+merged = dataframe(desc_data, "activity.csv", "merged.csv")
+```
+
+### 3. Process Dataset
+```python
+from mlmolprop import data_prep
+
+result = data_prep("merged.csv", Scaled="on", FS="reg", Cor="on", mod="reg")
+```
+
+### 4. Build and Evaluate Models
+```python
+from mlmolprop import Model
+
+X_train, y_train, X_test, y_test, v_names = result[:5]
+model_result = Model(X_train, y_train, X_test, y_test, v_names, M="rf")
+print(model_result[0])  # metrics dict
+```
+
+---
+
+## Example Notebook
+
+[`examples/quickstart.ipynb`](https://github.com/shamsaraj/mlmolprop/blob/main/examples/quickstart.ipynb) runs the full pipeline
+above end-to-end against
+[`examples/data/esol_subset.csv`](https://github.com/shamsaraj/mlmolprop/blob/main/examples/data/esol_subset.csv), a
+70-compound sample of the real, measured **ESOL/Delaney aqueous solubility
+dataset**, then goes further:
+
+- molecule preparation → descriptors → dataset processing → model training → evaluation
+- algorithm comparison across several regressor types
+- a combined hyperparameter + feature-selection grid search, with a heatmap
+  of the results
+- refit and diagnostics (predicted-vs-observed, residuals) for the model
+  that actually won the search, not just an arbitrary starting guess
+- feature importance: variable importance + partial dependence
+- LIME: explaining a single molecule's prediction
+- 2D structure depictions, including substructure highlighting
+- a low-dimensional (PCA) map colored by measured activity, and a
+  K-means clustering map
+- classification, with confusion matrices for the best-by-CV classifier
+  and for a small Keras deep-learning model
+
+> **Verified against mlmolprop 1.1.0** -- every cell, including the
+> deep-learning classification cell (`M="dl"`), runs end-to-end with no
+> errors (`jupyter nbconvert --execute`). The DL cell needs the `dl`
+> extra installed; the notebook sets `KERAS_BACKEND=torch` itself, so no
+> manual setup is needed beyond `pip install "mlmolprop[dl]"` (or
+> conda-forge on Intel macOS -- see Installation above).
+
+Open it with `jupyter notebook` after installing (the `notebook`/`nbconvert`
+dev tools are included in `environment.yml`).
+
+---
+
+## Features
+
+- Molecular structure preparation (SMILES/SDF), salt removal, 3D embedding
+- Descriptor and fingerprint generation (ECFP, MACCS, Avalon, RDKit, etc.)
+- Data preprocessing: imputation, normalization, scaling, categorical encoding
+- Correlation filtering and variance thresholding
+- Machine learning for regression and classification, including a small Keras MLP
+- Model interpretation via LIME and partial dependence plots
+- Visualization: PCA, ROC, histograms, confusion matrices, clustering
+
+---
+
+## Example Workflow
+
+1. Prepare molecules
+2. Generate descriptors
+3. Process dataset
+4. Train model
+5. Interpret results
+
+---
+
+## Author
+
+**J. Shamsara**
+[GitHub Profile](https://github.com/shamsaraj)
+
+---
+
+## License
+
+This project is licensed under the **MIT License** — see the [LICENSE](https://github.com/shamsaraj/mlmolprop/blob/main/LICENSE) file for details.

mlmolprop-1.9.1/README.md

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+# mlmolprop — Cheminformatics & QSAR Modeling Toolkit
+
+**mlmolprop** is a modular Python framework for cheminformatics and QSAR (Quantitative Structure–Activity Relationship) modeling.
+It enables molecular descriptor generation, fingerprint computation, dataset preprocessing, feature selection, and machine learning analysis — all within one workflow.
+
+This toolkit integrates **RDKit**, **scikit-learn**, **Keras/PyTorch**, **LIME**, and **matplotlib** to streamline molecular data preparation, model building, and interpretation.
+
+---
+
+## Project Structure
+
+| Module | Description |
+|--------|--------------|
+| **basic.py** | Core statistics helpers for QSAR model evaluation (PRESS, R², Q², RMSE, F-statistic, etc.). |
+| **correlation.py** | Detects and removes highly correlated features from datasets. |
+| **processing.py** | Dataset preprocessing — imputation, scaling, normalization, feature selection, correlation filtering, and train/test splitting. |
+| **fingerprint.py** | Generates molecular fingerprints (ECFP, MACCS, Avalon, RDKit, etc.) using RDKit. |
+| **descriptors.py** | Computes molecular descriptors, merges with activity data, and exports QSAR-ready datasets. |
+| **molprep.py** | Prepares molecular structures (SDF/SMILES): salt removal, 3D embedding, charge calculation, and image generation. |
+| **model.py** | Fits and evaluates regression/classification models (PLS, Random Forest, SVM, MLP, a small Keras deep-learning classifier, etc.). |
+| **importance.py** | Explains model predictions with LIME, and partial dependence plots. |
+| **image.py** | Converts molecule/data images to on-disk artifacts (PNG, CSV, SVG). |
+| **plots.py** | Scatter/histogram/2D-histogram/ROC grid plots of a feature set vs. a target. |
+
+---
+
+## Installation
+
+Clone the repository:
+```bash
+git clone https://github.com/shamsaraj/mlmolprop.git
+cd mlmolprop
+```
+
+Create the environment (conda, recommended):
+```bash
+conda env create -f environment.yml
+conda activate mlmolprop
+```
+
+Or install directly with pip:
+```bash
+pip install -e .
+```
+
+> **Note:** the `dl` extra (`M="dl"` in `Model`/`ModelC`) is built on
+> Keras 3 running on the PyTorch backend -- set `KERAS_BACKEND=torch`
+> before using it. This path is tested and verified to build, train, and
+> predict the same way a TensorFlow backend would (see
+> `tests/test_model.py::test_modelc_dl_actually_trains`). On Intel
+> macOS, `pip install "mlmolprop[dl]"` will pull in PyTorch 2.2.2, the
+> newest version PyPI publishes for that platform -- it predates the
+> PyTorch API Keras 3's torch backend needs and fails to import.
+> conda-forge is recommended for the `dl` extra on that platform
+> instead, which has PyTorch 2.13+.
+
+> **Note:** `pip install "mlmolprop[image]"` (needed for
+> `svg_files_to_png()` and `RDimage()`) builds `rlPyCairo`'s `pycairo`
+> dependency from source against a system Cairo install -- there's no
+> prebuilt PyPI wheel on any platform. conda-forge is recommended for
+> this extra instead: `conda install -c conda-forge rlpycairo`.
+
+---
+
+## Usage Overview
+
+### 1. Prepare Molecules
+```python
+from mlmolprop import mol_enumerate
+
+molecules = mol_enumerate("input.sdf", "prepared_3d.sdf", "prepared_2d.sdf")
+```
+
+### 2. Generate Descriptors
+```python
+from mlmolprop import desc, dataframe
+
+desc_data = desc(molecules, source="molecule")
+merged = dataframe(desc_data, "activity.csv", "merged.csv")
+```
+
+### 3. Process Dataset
+```python
+from mlmolprop import data_prep
+
+result = data_prep("merged.csv", Scaled="on", FS="reg", Cor="on", mod="reg")
+```
+
+### 4. Build and Evaluate Models
+```python
+from mlmolprop import Model
+
+X_train, y_train, X_test, y_test, v_names = result[:5]
+model_result = Model(X_train, y_train, X_test, y_test, v_names, M="rf")
+print(model_result[0])  # metrics dict
+```
+
+---
+
+## Example Notebook
+
+[`examples/quickstart.ipynb`](https://github.com/shamsaraj/mlmolprop/blob/main/examples/quickstart.ipynb) runs the full pipeline
+above end-to-end against
+[`examples/data/esol_subset.csv`](https://github.com/shamsaraj/mlmolprop/blob/main/examples/data/esol_subset.csv), a
+70-compound sample of the real, measured **ESOL/Delaney aqueous solubility
+dataset**, then goes further:
+
+- molecule preparation → descriptors → dataset processing → model training → evaluation
+- algorithm comparison across several regressor types
+- a combined hyperparameter + feature-selection grid search, with a heatmap
+  of the results
+- refit and diagnostics (predicted-vs-observed, residuals) for the model
+  that actually won the search, not just an arbitrary starting guess
+- feature importance: variable importance + partial dependence
+- LIME: explaining a single molecule's prediction
+- 2D structure depictions, including substructure highlighting
+- a low-dimensional (PCA) map colored by measured activity, and a
+  K-means clustering map
+- classification, with confusion matrices for the best-by-CV classifier
+  and for a small Keras deep-learning model
+
+> **Verified against mlmolprop 1.1.0** -- every cell, including the
+> deep-learning classification cell (`M="dl"`), runs end-to-end with no
+> errors (`jupyter nbconvert --execute`). The DL cell needs the `dl`
+> extra installed; the notebook sets `KERAS_BACKEND=torch` itself, so no
+> manual setup is needed beyond `pip install "mlmolprop[dl]"` (or
+> conda-forge on Intel macOS -- see Installation above).
+
+Open it with `jupyter notebook` after installing (the `notebook`/`nbconvert`
+dev tools are included in `environment.yml`).
+
+---
+
+## Features
+
+- Molecular structure preparation (SMILES/SDF), salt removal, 3D embedding
+- Descriptor and fingerprint generation (ECFP, MACCS, Avalon, RDKit, etc.)
+- Data preprocessing: imputation, normalization, scaling, categorical encoding
+- Correlation filtering and variance thresholding
+- Machine learning for regression and classification, including a small Keras MLP
+- Model interpretation via LIME and partial dependence plots
+- Visualization: PCA, ROC, histograms, confusion matrices, clustering
+
+---
+
+## Example Workflow
+
+1. Prepare molecules
+2. Generate descriptors
+3. Process dataset
+4. Train model
+5. Interpret results
+
+---
+
+## Author
+
+**J. Shamsara**
+[GitHub Profile](https://github.com/shamsaraj)
+
+---
+
+## License
+
+This project is licensed under the **MIT License** — see the [LICENSE](https://github.com/shamsaraj/mlmolprop/blob/main/LICENSE) file for details.

mlmolprop-1.9.1/environment.yml

@@ -0,0 +1,28 @@
+# Reproducible dev environment: conda env create -f environment.yml
+name: mlmolprop
+channels:
+  - conda-forge
+dependencies:
+  - python=3.12
+  - numpy=2.5
+  - pandas=3.0
+  - matplotlib=3.10
+  - scikit-learn=1.9
+  - scipy=1.18
+  - rdkit=2025.09
+  - reportlab=5.0
+  - rlpycairo=0.4.0
+  - svglib=2.1
+  - keras=3.15
+  - pytorch=2.13
+  - xgboost=3.4
+  - lime=0.2
+  # dev tools
+  - ruff=0.16
+  - black=26.5
+  - pytest=9.1
+  - notebook=7.6
+  - nbconvert=7.17
+  - pip
+  - pip:
+      - -e .

mlmolprop-1.9.1/examples/data/esol_subset.csv

@@ -0,0 +1,71 @@
+name,smiles,measured_logS
+1_2_3_4_tetrachlorobenzene,Clc1ccc(Cl)c(Cl)c1Cl,-4.57
+1_2_benzenediol,Oc1ccccc1O,0.62
+1_4_dichlorobenzene,Clc1ccc(Cl)cc1,-3.27
+1_nonyne,CCCCCCCC#C,-4.24
+2_2_4_trimethylpentane,CC(C)CC(C)(C)C,-4.74
+2_3_4_5_pcb,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,-7.25
+2_4_6_trimethylphenol,Cc1cc(C)c(O)c(C)c1,-2.05
+2_4_dimethyl_3_pentanone,CC(C)C(=O)C(C)C,-1.3
+2_chloronapthalene,Clc1ccc2ccccc2c1,-4.14
+2_ethyl_2_hexanal,CCCC=C(CC)C=O,-2.46
+2_methylphenanthrene,Cc1ccc2c(ccc3ccccc32)c1,-5.84
+2_phenoxyethanol,OCCOc1ccccc1,-0.7
+3_methylphenol,Cc1cccc(O)c1,-0.68
+4_heptanol,CCCC(O)CCC,-1.4
+5_fluorouracil,Fc1c[nH]c(=O)[nH]c1=O,-1.077
+9_anthrol,c3ccc2c(O)c1ccccc1cc2c3,-4.73
+ancymidol,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3,-2.596
+benfuracarb,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,-4.71
+benzonitrile,N#Cc1ccccc1,-1.0
+benzothiazole,c2ccc1scnc1c2,-1.5
+butachlor,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,-4.19
+carbanilide,O=C(Nc1ccccc1)Nc2ccccc2,-3.15
+chloropham,CC(C)OC(=O)Nc1cccc(Cl)c1,-3.38
+chlorquinox,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl),-5.43
+citral,CC(C)=CCCC(C)=CC(=O),-2.06
+clonazepam,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,-3.499
+cycloheptyl_5_spirobarbituric_acid,O=C2NC(=O)C1(CCCCCC1)C(=O)N2,-3.168
+ddt,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-7.15
+deoxycorticosterone,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.45
+diazinon,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.64
+dibenzothiophene,c1ccc2c(c1)sc3ccccc23,-4.38
+diisooctyl_phthalate,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,-6.637
+estradiol,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,-5.03
+estrone,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,-3.955
+ethinyl_estradiol,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C,-4.3
+fenarimol,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,-4.38
+fenfuram,Cc1occc1C(=O)Nc2ccccc2,-3.3
+fludrocortisone,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO,-3.43
+fluoranthene,c1ccc2c(c1)c3cccc4cccc2c34,-6.0
+hexacosane,CCCCCCCCCCCCCCCCCCCCCCCCCC,-8.334
+hydrocortisone,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.09
+iodofenphos,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,-6.62
+isoproturon,CC(C)c1ccc(NC(=O)N(C)C)cc1,-3.536
+isoquinoline,c1ccc2cnccc2c1,-1.45
+linalool,CC(C)=CCCC(O)(C)C=C,-1.99
+malonic_acid_diethylester,CCOC(=O)CC(=O)OCC,-0.82
+metalaxyl,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,-1.601
+methoprene,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,-5.19
+methoproptryne,COCCCNc1nc(NC(C)C)nc(SC)n1,-2.928
+minoxidil,Nc1cc(nc(N)n1=O)N2CCCCC2,-1.989
+n_methylaniline,CNc1ccccc1,-1.28
+nerol,CC(C)=CCC/C(C)=C\CO,-2.46
+nifuroxime,ON=Cc1ccc(o1)N(=O)=O,-2.19
+nitrapyrin,Clc1cccc(n1)C(Cl)(Cl)Cl,-3.76
+o_nitrotoluene,Cc1ccccc1N(=O)=O,-2.33
+o_xylene,Cc1ccccc1C,-2.8
+oxadiazon,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,-5.696
+p_cresol,Cc1ccc(O)cc1,-0.73
+p_t_butylphenol,CC(C)(C)c1ccc(O)cc1,-2.41
+perfluidone,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,-3.8
+phenothrin,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C,-5.24
+picene,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,-7.87
+prasterone,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,-4.12
+primidone,CCC1(C(=O)NCNC1=O)c2ccccc2,-2.64
+probarbital,CCC1(C(C)C)C(=O)NC(=O)NC1=O,-2.21
+rotenone,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C,-4.42
+santonin,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,-3.09
+teflubenzuron,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F,-7.28
+triamterene,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,-2.404
+uracil,O=c1cc[nH]c(=O)[nH]1,-1.488