AG
AgentD autonomous drug discovery: target identification, hit finding, ADMET optimization.
FreedomIntelligence/OpenClaw-Medical-Skills查看
数据与复现
ME
MedChem
维护者 K-Dense Inc. · 最近更新 2026年4月1日
Medchem is a Python library for molecular filtering and prioriti.
原始来源
K-Dense-AI/claude-scientific-skills
https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/medchem
- 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
- Medchem是一个Python 库 ，用于 molecular filtering 、 prioritization in drug discovery workflows. Apply hundreds of well-established 、 novel molecular filters，structural alerts，、 medicinal chemistry rules to efficiently triage 、 prioritize compound libraries at scale. Rules 、 filters are context-specific—use as guidelines combined ，支持 domain expertise。
- smiles = "CC(=O)OC1=CC=CC=C1C(=O)O" # Aspirin passes = mc.rules.basic_rules.rule_of_five(smiles)。
原始文档
SKILL.md 摘录
When to Use This Skill
This skill should be used when:
- Applying drug-likeness rules (Lipinski, Veber, etc.) to compound libraries
- Filtering molecules by structural alerts or PAINS patterns
- Prioritizing compounds for lead optimization
- Assessing compound quality and medicinal chemistry properties
- Detecting reactive or problematic functional groups
- Calculating molecular complexity metrics
1. Medicinal Chemistry Rules
Apply established drug-likeness rules to molecules using the medchem.rules module.
Available Rules:
- Rule of Five (Lipinski)
- Rule of Oprea
- Rule of CNS
- Rule of leadlike (soft and strict)
- Rule of three
- Rule of Reos
- Rule of drug
- Rule of Veber
- Golden triangle
- PAINS filters
Single Rule Application:
import medchem as mc
## Check specific rules
passes_oprea = mc.rules.basic_rules.rule_of_oprea(smiles)
passes_cns = mc.rules.basic_rules.rule_of_cns(smiles)
python
import datamol as dm
import medchem as mc
适用场景
- Applying drug-likeness rules (Lipinski，Veber，etc.) to compound libraries。
- Filtering molecules by structural alerts 或 PAINS patterns。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
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