alterlab-deepchem
From the author
Runs molecular machine learning with DeepChem — diverse featurizers, pre-built MoleculeNet benchmark datasets, and pre-trained models (ChemBERTa, GROVER) for property prediction (ADMET, toxicity, solubility) via traditional ML or graph neural networks. Use when running end-to-end molecular ML experiments that need MoleculeNet benchmarks, scaffold splitting, or ready-made models with minimal setup; for building custom PyTorch graph architectures prefer alterlab-torch-geometric, and for standalone molecule-to-feature-vector generation prefer alterlab-molfeat. Part of the AlterLab Academic Skills suite.
Install
npx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-deepchem -a claude-code
Installs to .claude/skills/alterlab-deepchem/ · Each command fetches the skill straight from GitHub with the open skills CLI.
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Similar skills
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- alterlab-molfeatAlterLab-IEU/AlterLab-Academic-SkillsFeaturizes molecules for machine learning with molfeat — ECFP/MACCS/MAP4 fingerprints, RDKit and Mordred physicochemical descriptors, pharmacophore and shape descriptors, and pretrained embeddings (ChemBERTa, ChemGPT, CheMeleon) exposed as scikit-learn transformers that convert SMILES into feature vectors. Use when turning molecules into ML-ready feature matrices for QSAR/QSPR or virtual screening, or benchmarking fingerprint against descriptor and embedding representations; for training models and MoleculeNet benchmarks on those features prefer alterlab-deepchem, and for low-level fingerprint or descriptor primitives prefer alterlab-rdkit. Part of the AlterLab Academic Skills suite.Other★ 78
- alterlab-torchdrugAlterLab-IEU/AlterLab-Academic-SkillsBuilds PyTorch-native graph neural networks with TorchDrug for molecules and proteins, exposing custom GNN architectures, task/dataset abstractions, molecular generation, retrosynthesis planning, and knowledge-graph reasoning. Use when a project specifically needs TorchDrug's datasets and tasks — GearNet protein-structure models, center-identification/synthon-completion retrosynthesis, or Hetionet knowledge-graph baselines. TorchDrug has had no release since 0.2.1 (July 2023) and needs Python < 3.11, so for new custom GNN work prefer alterlab-torch-geometric, and for ready-made featurizers, MoleculeNet benchmarks, and pre-trained models prefer alterlab-deepchem. Part of the AlterLab Academic Skills suite.Science★ 78
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- deepchemK-Dense-AI/scientific-agent-skillsBuilds molecular property prediction and MoleculeNet workflows with DeepChem, including SMILES featurization, scaffold or grouped holdouts, masked labels, graph models and explicit pretrained encoder transfer. Used for ADMET, toxicity, solubility and chemistry ML when DeepChem data/model contracts and scientific validation are needed.Science★ 54.5K
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