rdkit-repr
OfficialRDKit descriptors and fingerprints via a CLI.
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
RDKit descriptor and fingerprint computations from SMILES datasets can be error-prone and time-consuming when done ad-hoc. This Skill provides a standardized CLI wrapper to compute RDKit descriptors and fingerprints, handle invalid SMILES, and output results for ML pipelines.
Core Features & Use Cases
- Compute RDKit descriptors (Lipinski, physchem, topological, or all) and save as CSV.
- Compute molecular fingerprints (morgan, rdkit, maccs, etc.) to .npy or .csv, with robust input validation.
- List available descriptors and presets to quickly explore features for QSAR and ML experiments.
- Use case: Given a dataset of SMILES, generate descriptor features and fingerprint vectors for model training.
Quick Start
Run uv run <skill_path>/scripts/rdkit_helper.py desc --smiles "CCO" --output data.desc.csv to produce a descriptor CSV.
Dependency Matrix
Required Modules
rdkitpandasnumpy
Components
scripts
💻 Claude Code Installation
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Please help me install this Skill: Name: rdkit-repr Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#rdkit-repr Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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