molecular-standardization
CommunityStandardize molecular structures for research purposes.
Authorpradyumnasagar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill streamlines the standardization of molecular structures, enabling accurate comparisons and preparations for research applications like QSAR training and compound collection deduplication.
Core Features & Use Cases
- Standardization Pipeline: Applies a multi-step pipeline including sanitization, charge neutralization, tautomer canonicalization, and stereochemistry standardization.
- Comparison with Other Pipelines: Offers explicit comparisons with ChEMBL, canSARchem, and PubChem standardization methods.
- Use Case: For researchers preparing compound libraries for QSAR modeling, this Skill ensures consistent molecular representation across datasets.
Quick Start
Standardize the structure of the molecule 'example_molecule.smi' using the molecular-standardization skill.
Dependency Matrix
Required Modules
rdkitchembl_structure_pipelinedatamol
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: molecular-standardization Download link: https://github.com/pradyumnasagar/open-research-skills/archive/main.zip#molecular-standardization Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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