use super::{CatalogEntry, Identity};
use crate::{
LaunchType, License, LicenseCategory, ProcessExpense, SpecData, ToolCategory,
tool_definitions::Tool,
};
pub const ENTRY: CatalogEntry = CatalogEntry {
identity: Identity::Installed(Tool::CatPred),
categories: &[
ToolCategory::PropertyPrediction,
ToolCategory::Cheminformatics,
],
launch_type: LaunchType::PythonBasedApp,
license_type: LicenseCategory::Permissive,
expense: ProcessExpense::Expensive,
top_choice: false,
spec: SpecData {
summary: "Predict kcat, Km, or Ki for an enzyme and substrate, with an uncertainty estimate.",
description: "Runs CatPred, which combines a pretrained protein language model with a molecular representation of the substrate and predicts a distribution rather than a point value, so each prediction carries a variance that tracks how far the query sits from the training data.",
availability: "Installed by setup_system.sh into its own uv environment; the checkpoint archive downloads automatically, and setup_system.sh symlinks one ensemble per parameter (seed0, picked arbitrarily among the ten this research-reproduction bundle ships) into a consistent kcat/km/ki layout under CATPRED_CHECKPOINT_DIR. The ki checkpoint needs pretrained EGNN features this adapter does not supply, so that parameter is not fully wired up",
license_details: "MIT (Maranas group), weights included. Commercial use is unrestricted; confirm the repository's own licence before relying on that.",
repo_url: Some("https://github.com/maranasgroup/CatPred"),
home_url: Some("https://www.catpred.com/"),
docs_url: Some("https://www.nature.com/articles/s41467-025-57215-9"),
paper_url: Some("https://www.nature.com/articles/s41467-025-57215-9"),
license: License::Mit,
license_url: None,
},
};