Does it validate the chemistry of the input?

Yes, the first step of the workflow is to run is_valid_smiles to ensure the input string represents a chemically plausible structure before further analysis.

Can I use this skill for batch molecular processing?

Yes, when used within Claude Code, you can automate the processing of multiple chemical structures through the full validation and analysis pipeline.

What is a SMILES string?

SMILES (Simplified Molecular Input Line Entry System) is a specification in the form of a line notation for describing the structure of chemical molecules using short ASCII strings.

How does this skill assist in drug discovery?

It automates the evaluation of a molecule's pharmacokinetic properties (ADMET), helping researchers prioritize the most promising drug candidates based on their predicted biological behavior.

Does this skill require external API connections?

Yes, this skill connects to specialized SCP servers including DrugSDA-Tool, InternAgent, and DrugSDA-Model to perform high-fidelity chemical computations.

SMILES Comprehensive Molecular Analysis

Name: SMILES Comprehensive Molecular Analysis
Author: InternScience

byInternScience

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124

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数据科学与机器学习

Performs end-to-end chemical structure validation, descriptor calculation, and ADMET property prediction for molecular SMILES strings.

This skill provides an integrated cheminformatics pipeline for researchers and developers working with molecular data. By orchestrating tools across multiple SCP servers, it enables Claude to validate chemical SMILES strings, perform structural analysis, compute essential molecular descriptors, and generate predictive ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles. It is an essential utility for early-stage drug discovery, virtual screening, and automated chemical data curation where structural integrity and biological viability assessment are required.

主要功能

01124 GitHub stars

02AI-driven ADMET property prediction for drug-likeness assessment

03Automated calculation of basic molecular descriptors and physical properties

04Comprehensive chemical structure analysis and nomenclature conversion

05Multi-server workflow integration for seamless cheminformatics tasks

06Instant validation of SMILES strings for chemical accuracy

使用场景

01Screening candidate compounds during the lead optimization phase of drug discovery

02Automating the validation and enrichment of large chemical datasets

03Assessing the safety and efficacy profiles of novel molecules for research reports

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add internscience/scp smiles_comprehensive_analysis

For use in Claude.ai and ChatGPT

主要功能

01124 GitHub stars

02AI-driven ADMET property prediction for drug-likeness assessment

03Automated calculation of basic molecular descriptors and physical properties

04Comprehensive chemical structure analysis and nomenclature conversion

05Multi-server workflow integration for seamless cheminformatics tasks

06Instant validation of SMILES strings for chemical accuracy

使用场景

01Screening candidate compounds during the lead optimization phase of drug discovery

02Automating the validation and enrichment of large chemical datasets

03Assessing the safety and efficacy profiles of novel molecules for research reports

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add internscience/scp smiles_comprehensive_analysis

For use in Claude.ai and ChatGPT