shape-similarity
CommunityPerform 3D shape-based similarity searching for compounds.
Authorpradyumnasagar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill allows users to perform 3D shape-based similarity searching of compounds, enabling the identification of shape-mimicking compounds, bioisosteric replacements, and more.
Core Features & Use Cases
- 3D Shape Similarity: Utilizes ROCS, USRCAT, Open3DAlign, ESPSim, and ShaEP to perform 3D shape-based similarity searching.
- Conformer-Ensemble Searching: Searches over a conformer ensemble per library molecule for more accurate results.
- Tanimoto-Combo Scoring: Combines shape and color similarity for more precise matches.
- Use Case: Searching for bioisosteric replacements to a given compound using shape-based similarity.
Quick Start
Load the shape-similarity skill to perform a shape similarity search.
Dependency Matrix
Required Modules
rdkitusrcatshaeprocsopen3dalign
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: shape-similarity Download link: https://github.com/pradyumnasagar/open-research-skills/archive/main.zip#shape-similarity Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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