biocatalysis

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

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

📖 - Formal definition of EnzymeML in various schema languages as well as APIs in various programming languages

🔬 mtphandler is Python package for processing, enriching, and converting microtiter plate data into standardized EnzymeML time-course data, ready for data science

Sonia Rodríguez Giordano's group. Biocatalysis and biotransformations. Facultad de Química - Universidad de la República (Montevideo, Uruguay).

Python package for isotope pattern deconvolution in mass spectrometry. Determines relative amounts of isotope-labeled species (H/D, ¹³C, ¹⁸O, etc.) from MS data using least-squares optimization.

📕 - Kinetic modeling workflow

Bayesian optimization for enzyme reaction conditions — Gaussian process surrogate, expected improvement acquisition, Chromeleon HPLC integration, and iterative experiment design

Code and minimal reproducibility data for RIAD/RIDD productive spatial coupling and PSCI-PairRank.

Michael-Menten and Lineweaver-Burk Plot

Enzyme kinetics fitting tools — simple Michaelis-Menten fitter (Dash) and advanced multi-model Bayesian fitter with ODE integration (Streamlit/PyMC)

Research projects that produced useful results without becoming papers.

Chiral Quest — independent third-party profile of a public API surface, by API Evangelist. Chiral Quest (Suzhou) Co., Ltd. (凯瑞斯德生化（苏州）有限公司) is a Chinese pharmaceutical CDMO specializing in chiral chemistry. The company operates asymmetric catalytic hydrogenation, enzyme-catalyzed biosynthesis, flow chemistry, and process innovation technology platf