pka_predictor
OfficialPredict small-molecule pKa with flexible backends.
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
pKa Predictor provides a unified entry point to estimate the acid dissociation constants (pKa) of small molecules, enabling researchers to quickly assess ionization properties for drug design and cheminformatics tasks.
Core Features & Use Cases
- Dual backend support: Use a custom heuristic backend or Uni-pKa single-weight backend for flexible deployment.
- Batch and single input: Accepts individual SMILES or batches; outputs structured results suitable for downstream pipelines.
- Use Case: Compare pKa profiles across multiple drug-like molecules to prioritize lead candidates and understand protonation behavior under physiological pH.
Quick Start
Install dependencies and run the predictor with a SMILES input to obtain pKa estimates.
Dependency Matrix
Required Modules
numpypandasscipyrdkittorchhuggingface_hubjoblib
Components
scriptsassets
💻 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: pka_predictor Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#pka-predictor Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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