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Chemprop 2.2.3 documentation

Contents:

  • Quickstart
  • Installation
  • Command Line Tutorials
    • Training
    • Prediction
    • Conversion
    • Hyperparameter Optimization
    • Fingerprint
    • Atom and Bond Properties
  • Python Module Tutorials
    • Datapoints
    • Datasets
    • Dataloaders
    • Data splitting
    • Atom featurizers
    • Bond featurizers
    • Molecule MolGraph featurizers
    • Reaction MolGraph featurizers
    • Molecule featurizers
    • Chemprop MPNN models
    • Message passing
    • Aggregation
    • Predictors
    • Multicomponent models
    • Activation
    • Loss functions
    • Metrics
    • Saving and loading models
    • Ensembling
    • Scaling inputs and outputs
  • Jupyter Notebook Examples
    • Training
    • Predicting
    • Training Classification
    • Training Regression - Multicomponent
    • Predicting Regression - Multicomponent
    • Training Regression - Reaction
    • Predicting Regression - Reaction
    • Multitask model
    • Running hyperparameter optimization on Chemprop model using RayTune or Optuna
    • Encoding fingerprint latent representation
    • Active Learning
    • Transfer Learning / Pretraining
    • CheMeleon Foundation Finetuning
    • Uncertainty Quantification
    • Interpretability with Monte Carlo Tree search
    • Shapley value analysis for Chemprop models
    • Using extra features and descriptors
    • Training with NLogProbEnrichment
    • Demonstration of using Chemprop featurizer with DGL and PyTorch Geometric
    • Convert v1 to v2
    • Atom and Bond Prediction
    • Constrained Atom and Bond Prediction
  • CLI Reference
  • API Reference
    • conf
    • chemprop
      • chemprop.conf
      • chemprop.data
        • chemprop.data.collate
        • chemprop.data.dataloader
        • chemprop.data.datapoints
        • chemprop.data.datasets
        • chemprop.data.molgraph
        • chemprop.data.samplers
        • chemprop.data.splitting
      • chemprop.exceptions
      • chemprop.featurizers
        • chemprop.featurizers.atom
        • chemprop.featurizers.base
        • chemprop.featurizers.bond
        • chemprop.featurizers.molecule
        • chemprop.featurizers.molgraph
      • chemprop.models
        • chemprop.models.model
        • chemprop.models.mol_atom_bond
        • chemprop.models.multi
        • chemprop.models.utils
      • chemprop.nn
        • chemprop.nn.agg
        • chemprop.nn.ffn
        • chemprop.nn.hparams
        • chemprop.nn.message_passing
        • chemprop.nn.metrics
        • chemprop.nn.predictors
        • chemprop.nn.transforms
        • chemprop.nn.utils
      • chemprop.schedulers
      • chemprop.types
      • chemprop.uncertainty
        • chemprop.uncertainty.calibrator
        • chemprop.uncertainty.estimator
        • chemprop.uncertainty.evaluator
      • chemprop.utils
        • chemprop.utils.registry
        • chemprop.utils.utils
        • chemprop.utils.v1_to_v2
        • chemprop.utils.v2_0_to_v2_1
  • .rst

chemprop.conf

Contents

  • Attributes
  • Module Contents
    • DEFAULT_HIDDEN_DIM
    • LIGHTNING_26_COMPAT_ARGS

chemprop.conf#

Global configuration variables for chemprop

Attributes#

DEFAULT_HIDDEN_DIM

LIGHTNING_26_COMPAT_ARGS

Module Contents#

chemprop.conf.DEFAULT_HIDDEN_DIM = 300#
chemprop.conf.LIGHTNING_26_COMPAT_ARGS#

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chemprop

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chemprop.data

Contents
  • Attributes
  • Module Contents
    • DEFAULT_HIDDEN_DIM
    • LIGHTNING_26_COMPAT_ARGS

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