molecular-descriptors
CommunityAutomate molecular fingerprinting and physicochemical descriptor calculations for AI applications.
Authorpradyumnasagar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill automates the computation of molecular fingerprints and physicochemical descriptors, simplifying the process of feature engineering for AI applications in cheminformatics.
Core Features & Use Cases
- Molecular Fingerprinting: Calculates a variety of molecular fingerprints (e.g., ECFP, FCFP, MACCS, RDKit FP, AtomPair) and physicochemical descriptors (e.g., Lipinski, QED, TPSA).
- Use Case: For a given molecule, this Skill can compute its drug-likeness and other properties, which is crucial for drug discovery and QSAR studies.
Quick Start
Load the molecular-descriptors skill and calculate the molecular features for the molecule with SMILES 'CCO'.
Dependency Matrix
Required Modules
rdkitnumpypandasmolfeatmapchiralmhfpmolpy
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-descriptors Download link: https://github.com/pradyumnasagar/open-research-skills/archive/main.zip#molecular-descriptors Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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