added files

Author: SanchesIH

.vscode/extensions.json

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+{
+    "recommendations": [
+        "REditorSupport.r"
+    ]
+}

data/curated_data/README.md

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+# data dump for curation

data/curated_data/x/binary/x_ext/README.md

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+# dump for y binary

data/curated_data/x/binary/x_train/README.md

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+# dump for y_ext

data/curated_data/y/binary/README.md

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+# dump for y_train

data/curated_data/y/binary/y_ext/README.md

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+# dummp for y multiclass

data/curated_data/y/binary/y_train/README.md

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+# dump for y regression

data/curated_data/y/multiclass/README.md

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+# data summary

data/curated_data/y/regression/README.md

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+# data dump for fp generation

data/data_summary/README.md

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+# data dump for fp generation

data/figs/README.md

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+# data dump for fp generation

data/fp/README.md

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+# data dump for fp generation

data/fp/binary/README.md

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+# dump place for binary models

data/fp/multiclass/README.md

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+## dump place for multiclass models

data/fp/regression/README.md

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+## dump place for regression models

data/models/binary/README.md

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+# raw data

data/models/binary/metrics/README.md

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+# data dump for removed data during curation

data/models/multiclass/README.md

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+name: chem_pipeline
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - boost=1.74.0
+  - boost-cpp=1.74.0
+  - brotli=1.0.9
+  - brotli-bin=1.0.9
+  - bzip2=1.0.8
+  - ca-certificates=2022.9.24
+  - cairo=1.16.0
+  - certifi=2022.9.24
+  - chembl_structure_pipeline=1.0.0
+  - contourpy=1.0.5
+  - cycler=0.11.0
+  - expat=2.4.9
+  - font-ttf-dejavu-sans-mono=2.37
+  - font-ttf-inconsolata=3.000
+  - font-ttf-source-code-pro=2.038
+  - font-ttf-ubuntu=0.83
+  - fontconfig=2.14.0
+  - fonts-conda-ecosystem=1
+  - fonts-conda-forge=1
+  - fonttools=4.37.4
+  - freetype=2.12.1
+  - gettext=0.21.1
+  - greenlet=1.1.3
+  - icu=70.1
+  - intel-openmp=2022.1.0
+  - jpeg=9e
+  - kiwisolver=1.4.4
+  - lcms2=2.12
+  - lerc=4.0.0
+  - libblas=3.9.0
+  - libbrotlicommon=1.0.9
+  - libbrotlidec=1.0.9
+  - libbrotlienc=1.0.9
+  - libcblas=3.9.0
+  - libdeflate=1.14
+  - libffi=3.4.2
+  - libglib=2.74.0
+  - libiconv=1.17
+  - liblapack=3.9.0
+  - libpng=1.6.38
+  - libsqlite=3.39.4
+  - libtiff=4.4.0
+  - libwebp-base=1.2.4
+  - libxcb=1.13
+  - libzlib=1.2.12
+  - m2w64-gcc-libgfortran=5.3.0
+  - m2w64-gcc-libs=5.3.0
+  - m2w64-gcc-libs-core=5.3.0
+  - m2w64-gmp=6.1.0
+  - m2w64-libwinpthread-git=5.0.0.4634.697f757
+  - mkl=2022.1.0
+  - msys2-conda-epoch=20160418
+  - munkres=1.1.4
+  - numpy=1.23.3
+  - openjpeg=2.5.0
+  - openssl=3.0.5
+  - packaging=21.3
+  - pandas=1.5.0
+  - pcre2=10.37
+  - pillow=9.2.0
+  - pip=22.2.2
+  - pixman=0.40.0
+  - pthread-stubs=0.4
+  - pycairo=1.21.0
+  - pyparsing=3.0.9
+  - python=3.10.6
+  - python-dateutil=2.8.2
+  - python_abi=3.10
+  - pytz=2022.4
+  - rdkit=2022.03.5
+  - reportlab=3.5.68
+  - setuptools=65.4.1
+  - six=1.16.0
+  - sqlalchemy=1.4.41
+  - tbb=2021.6.0
+  - tk=8.6.12
+  - tzdata=2022e
+  - ucrt=10.0.20348.0
+  - unicodedata2=14.0.0
+  - vc=14.2
+  - vs2015_runtime=14.29.30139
+  - wheel=0.37.1
+  - xorg-libxau=1.0.9
+  - xorg-libxdmcp=1.1.3
+  - xz=5.2.6
+  - zlib=1.2.12
+  - zstd=1.5.2
+  - pip:
+    - attrs==22.1.0
+    - catboost==1.1
+    - classeval==0.1.13
+    - cloudpickle==2.2.0
+    - colourmap==1.1.10
+    - df2onehot==1.0.1
+    - fastjsonschema==2.16.2
+    - funcsigs==1.0.2
+    - future==0.18.2
+    - hgboost==1.1.3
+    - hyperopt==0.2.7
+    - imbalanced-learn==0.9.1
+    - imblearn==0.0
+    - joblib==1.2.0
+    - jsonschema==4.16.0
+    - lightgbm==3.3.3
+    - matplotlib==3.6.0
+    - nbformat==5.7.0
+    - networkx==2.8.7
+    - plotly==5.10.0
+    - py4j==0.10.9.7
+    - pyaml==21.10.1
+    - pypickle==1.1.0
+    - pyrsistent==0.18.1
+    - python-graphviz==0.20.1
+    - pyyaml==6.0
+    - scikit-learn==1.1.2
+    - scikit-optimize==0.9.0
+    - scipy==1.9.3
+    - seaborn==0.12.1
+    - sklearn==0.0
+    - tenacity==8.1.0
+    - threadpoolctl==3.1.0
+    - tqdm==4.64.1
+    - treeplot==0.1.16
+    - wget==3.2
+    - xgboost==1.6.2
+prefix: C:\Users\igorh\anaconda3\envs\chem_pipeline