chem-tools

What problem does it solve?

This Skill streamlines complex computational chemistry tasks, enabling faster analysis and prediction in drug discovery workflows.

Core Features & Use Cases

• Molecule Featurization: Generate molecular fingerprints and descriptors using DeepChem and RDKit.
• ADMET Triage: Quickly assess drug-likeness and identify potential liabilities.
• QSAR & Affinity Prediction: Train and apply models for binding affinity and bioactivity prediction.
• Structure-Based Analysis: Prepare structure datasets and perform protein-ligand affinity benchmarking.
• DrugBank Lookup: Search DrugBank for drug information and structures.
• QM Calculations: Run single-point quantum mechanical calculations with PySCF.
• Use Case: Predict the binding affinity of a new set of drug candidates to a target protein using structure-aware models, followed by a virtual screening ranking that integrates multiple predictive signals.

Quick Start

Use the chem-tools skill to featurize molecules from SMILES strings using RDKit Morgan fingerprints.