Ocupaciones

Chemists

602 habilidades

Preguntar a IA

602 habilidades

Bio Reaction Enumeration

Enumerates chemical libraries through reaction SMARTS transformations using RDKit. Generates virtual compound libraries from building blocks using defined chemical reactions with product validation. Use when creating combinatorial libraries or enumerating products from synthetic routes.

huamu6680

Análisis de Datos

Microkinetic Modeling

Set up and run CatMAP descriptor-based microkinetic models. Use when the user wants to predict catalytic rates, surface coverages, or generate volcano plots from free energy inputs. Handles input generation from the local database, CatMAP execution, and output interpretation.

ISAAC-DOE0