Enzyme Python Packages

pyjess

Cython bindings and Python interface to Jess, a 3D template matching software for protein structures. Now 10x faster!

brendapyrser

A Python parser for the BRENDA database

pdb2reaction

End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials

mlmm-toolkit

Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.

pycpet

Computing Protein Electric Field Topology in python, built for high-throughput accelerated calculations

enzymm

EnzyMM - Enzyme Motif Miner - Geometric matching of catalytic motifs in protein structures.

wildkcat

Extract, Retrieve and Predict kcat values for a metabolic model

bigecyhmm

Predict enzymatic impact on biogeochemical cycles from proteomes.

kinetics

Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions