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2.5.0

Get Started

  • Installation
    • Stable version
    • Nightly build version
    • Google Colab
    • Docker
    • From source with conda
  • Requirements
    • Hard requirements
    • Soft requirements
  • Tutorials
    • Data Handling
    • Feature Engineering
    • Data Splitting
    • Model Training and Evaluating
    • More Tutorials
  • Examples
    • Delaney (ESOL)
      • MultitaskRegressor
      • GraphConvModel
    • ChEMBL
      • MultitaskRegressor
      • GraphConvModel
  • Known Issues & Limitations
    • Broken features
    • Experimental features

Development Guide

  • Licensing and Commercial Uses
  • Contibuting to DeepChem as a Scientist
    • Scientist FAQ
      • Wouldn’t it be better for my career to make my own package rather than use DeepChem?
      • Is there a DeepChem PI?
      • Do I need to add DeepChem team members as co-authors to my paper?
      • I want to establish my scientific niche. How can I do that as a DeepChem contributor? Won’t my contribution be lost in the noise?
      • I’m an aspiring scientist, not part of a lab. Can I join DeepChem?
      • Is there DeepChem Grant Money?
      • I’m an industry researcher. Can I participate too?
      • What about intellectual property?
      • If I use DeepChem on my organization’s data, do I have to release the data?
      • What if I want to release data? Can DeepChem help?
      • Is MoleculeNet just about molecules?
      • Does MoleculeNet allow for releasing data under different licenses?
  • Coding Conventions
    • Code Formatting
    • Linting
    • Docstrings
    • Unit Tests
    • Testing Machine Learning Models
    • Type Annotations
  • Infrastructures
    • GitHub
    • Conda Forge
    • Docker Hub
    • PyPI
    • Amazon Web Services
      • S3
      • Route 53
      • Certificate Manager
      • Cloudfront
    • GoDaddy
    • Digital Ocean

API Reference

  • Data
    • Datasets
      • NumpyDataset
      • DiskDataset
      • ImageDataset
    • Data Loaders
      • CSVLoader
      • UserCSVLoader
      • ImageLoader
      • JsonLoader
      • SDFLoader
      • FASTALoader
      • InMemoryLoader
    • Data Classes
      • Graph Data
    • Base Classes (for develop)
      • Dataset
      • DataLoader
  • MoleculeNet
    • Contributing a new dataset to MoleculeNet
    • BACE Dataset
    • BBBC Datasets
    • BBBP Datasets
    • Cell Counting Datasets
    • Chembl Datasets
    • Chembl25 Datasets
    • Clearance Datasets
    • Clintox Datasets
    • Delaney Datasets
    • Factors Datasets
    • HIV Datasets
    • HOPV Datasets
    • HPPB Datasets
    • KAGGLE Datasets
    • Kinase Datasets
    • Lipo Datasets
    • Materials Datasets
    • MUV Datasets
    • NCI Datasets
    • PCBA Datasets
    • PDBBIND Datasets
    • PPB Datasets
    • QM7 Datasets
    • QM8 Datasets
    • QM9 Datasets
    • SAMPL Datasets
    • SIDER Datasets
    • Thermosol Datasets
    • Tox21 Datasets
    • Toxcast Datasets
    • USPTO Datasets
    • UV Datasets
    • ZINC15 Datasets
    • Platinum Adsorption Dataset
  • Featurizers
    • Molecule Featurizers
      • Graph Convolution Featurizers
        • ConvMolFeaturizer
        • WeaveFeaturizer
        • MolGanFeaturizer
        • MolGraphConvFeaturizer
        • Utilities
      • MACCSKeysFingerprint
      • CircularFingerprint
      • PubChemFingerprint
      • Mol2VecFingerprint
      • RDKitDescriptors
      • MordredDescriptors
      • CoulombMatrix
      • CoulombMatrixEig
      • AtomCoordinates
      • BPSymmetryFunctionInput
      • SmilesToSeq
      • SmilesToImage
      • OneHotFeaturizer
      • RawFeaturizer
    • Molecular Complex Featurizers
      • RdkitGridFeaturizer
      • AtomicConvFeaturizer
    • Inorganic Crystal Featurizers
      • MaterialCompositionFeaturizer
        • ElementPropertyFingerprint
        • ElemNetFeaturizer
      • MaterialStructureFeaturizer
        • SineCoulombMatrix
        • CGCNNFeaturizer
      • LCNNFeaturizer
    • MaterialCompositionFeaturizer
    • Molecule Tokenizers
      • SmilesTokenizer
      • BasicSmilesTokenizer
    • Other Featurizers
      • BindingPocketFeaturizer
      • UserDefinedFeaturizer
    • Base Featurizers (for develop)
      • Featurizer
      • MolecularFeaturizer
      • MaterialCompositionFeaturizer
      • MaterialStructureFeaturizer
      • ComplexFeaturizer
  • Splitters
    • General Splitters
      • RandomSplitter
      • RandomGroupSplitter
      • RandomStratifiedSplitter
      • SingletaskStratifiedSplitter
      • IndexSplitter
      • SpecifiedSplitter
      • TaskSplitter
    • Molecule Splitters
      • ScaffoldSplitter
      • MolecularWeightSplitter
      • MaxMinSplitter
      • ButinaSplitter
      • FingerprintSplitter
    • Base Splitter (for develop)
  • Transformers
    • General Transformers
      • NormalizationTransformer
      • MinMaxTransformer
      • ClippingTransformer
      • LogTransformer
      • CDFTransformer
      • PowerTransformer
      • BalancingTransformer
      • DuplicateBalancingTransformer
      • ImageTransformer
      • FeaturizationTransformer
    • Specified Usecase Transformers
      • CoulombFitTransformer
      • IRVTransformer
      • DAGTransformer
      • ANITransformer
    • Base Transformer (for develop)
  • Model Classes
    • Model Cheatsheet
    • Model
  • Scikit-Learn Models
    • SklearnModel
  • Gradient Boosting Models
    • GBDTModel
  • Deep Learning Infrastructure
    • Losses
    • Optimizers
  • Keras Models
    • KerasModel
    • MultitaskRegressor
    • MultitaskFitTransformRegressor
    • MultitaskClassifier
    • TensorflowMultitaskIRVClassifier
    • RobustMultitaskClassifier
    • RobustMultitaskRegressor
    • ProgressiveMultitaskClassifier
    • ProgressiveMultitaskRegressor
    • WeaveModel
    • DTNNModel
    • DAGModel
    • GraphConvModel
    • MPNNModel
    • ScScoreModel
    • SeqToSeq
    • GAN
      • WGAN
    • CNN
    • TextCNNModel
    • AtomicConvModel
    • Smiles2Vec
    • ChemCeption
    • NormalizingFlowModel
  • PyTorch Models
    • TorchModel
    • CGCNNModel
    • GATModel
    • GCNModel
    • AttentiveFPModel
    • MPNNModel
    • LCNNModel
  • Layers
  • Metrics
    • Metric Utilities
    • Metric Shape Handling
    • Metric Functions
    • Metric Class
  • Hyperparameter Tuning
    • Hyperparameter Optimization API
    • Grid Hyperparameter Optimization
    • Gaussian Process Hyperparameter Optimization
  • Metalearning
    • MetaLearner
    • MAML
  • Reinforcement Learning
    • Environments
    • Policies
    • A2C
    • PPO
  • Docking
    • Binding Pocket Discovery
    • Pose Generation
    • Docking
    • Pose Scoring
  • Utilities
    • Data Utilities
      • Array Utilities
      • Data Directory
      • URL Handling
      • File Handling
    • Molecular Utilities
    • Molecular Fragment Utilities
    • Coordinate Box Utilities
    • Evaluation Utils
    • Genomic Utilities
    • Geometry Utilities
    • Hash Function Utilities
    • Voxel Utils
    • Graph Convolution Utilities
    • Debug Utilities
    • Docking Utilities
      • Print Threshold
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