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DA
Datamol
维护者 K-Dense Inc. · 最近更新 2026年4月1日
Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults, efficient paralleli.
原始来源
K-Dense-AI/claude-scientific-skills
https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/datamol
- 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
- Molecular format conversion (SMILES，SELFIES，InChI)。
- Structure standardization 、 sanitization。
- Molecular descriptors 、 fingerprints。
- 3D conformer generation 、 analysis。
- 聚类 、 diversity selection。
原始文档
SKILL.md 摘录
Installation and Setup
Guide users to install datamol:
Import convention:
1. Basic Molecule Handling
Creating molecules from SMILES:
import datamol as dm
## From list of SMILES
smiles_list = ["CCO", "c1ccccc1", "CC(=O)O"]
mols = [dm.to_mol(smi) for smi in smiles_list]
适用场景
- Use Datamol ，用于 medicinal chemistry 、 drug-discovery work。
- Apply Datamol to compound，target，或 screening workflows。
- Use datamol ，用于 medicinal chemistry 、 drug-discovery work。
- Apply datamol to compound，target，或 screening workflows。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
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