substructure-search
CommunityPowerful substructure searching for molecule libraries.
Software Engineering#cheminformatics#substructure search#SMARTS#molecule library#reactive group filtering
Authorpradyumnasagar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill enables the user to search molecular libraries for substructure matches using SMARTS patterns, handling complex features such as recursive SMARTS, ring membership, aromaticity, vector binding, atom map indices, and reactive filters.
Core Features & Use Cases
- Substructure Matching: Search for specific molecular patterns within a library.
- Recursive SMARTS: Handle complex, recursive patterns for sophisticated searches.
- Reactive Group Filtering: Apply filters to exclude reactive groups that may interfere with experiments.
Quick Start
Use the substructure-search skill to find all molecules in the library that match the SMARTS pattern 'c'.
Dependency Matrix
Required Modules
rdkit
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: substructure-search Download link: https://github.com/pradyumnasagar/open-research-skills/archive/main.zip#substructure-search Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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