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数据与复现
MO
Molfeat
维护者 K-Dense Inc. · 最近更新 2026年4月1日
Molfeat is a comprehensive Python library for molecular featuri.
原始来源
K-Dense-AI/claude-scientific-skills
https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/molfeat
- 维护者
- K-Dense Inc.
- 许可
- Apache-2.0 license
- 最近更新
- 2026年4月1日
技能摘要
来自 SKILL.md 的关键信息
核心说明
- Molfeat是一个comprehensive Python 库 ，用于 molecular featurization that unifies 100+ pre-trained embeddings 、 hand-crafted featurizers. Convert chemical structures (SMILES strings 或 RDKit molecules) into numerical representations ，用于 机器学习 tasks ，涵盖 QSAR modeling，virtual screening，相似性检索ing，、 深度学习 applications. Features fast parallel processing，兼容 scikit-learn transformers，、 built-in caching。
- molfeat[dgl] - GNN models (GIN variants)。
- molfeat[graphormer] - Graphormer models。
- molfeat[transformer] - ChemBERTa，ChemGPT，MolT5。
- molfeat[fcd] - FCD descriptors。
原始文档
SKILL.md 摘录
When to Use This Skill
This skill should be used when working with:
- Molecular machine learning: Building QSAR/QSPR models, property prediction
- Virtual screening: Ranking compound libraries for biological activity
- Similarity searching: Finding structurally similar molecules
- Chemical space analysis: Clustering, visualization, dimensionality reduction
- Deep learning: Training neural networks on molecular data
- Featurization pipelines: Converting SMILES to ML-ready representations
- Cheminformatics: Any task requiring molecular feature extraction
Core Concepts
Molfeat organizes featurization into three hierarchical classes:
1. Calculators (molfeat.calc)
Callable objects that convert individual molecules into feature vectors. Accept RDKit Chem.Mol objects or SMILES strings.
Use calculators for:
- Single molecule featurization
- Custom processing loops
- Direct feature computation
Example:
适用场景
- **Molecular 机器学习**：Building QSAR/QSPR models，property prediction。
- **Virtual screening**：Ranking compound libraries ，用于 biological activity。
- **相似性检索ing**：Finding structurally similar molecules。
- **Chemical space analysis**：聚类，visuali。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
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