Data and code of the paper "Large-scale DNA-based phenotypic recording and deep learning enable highly accurate sequence-function mapping"

Confidence intervals for scikit-learn forest algorithms

Symbolic Kinetic Models with Python

A compact metabolic model of Escherichia Coli core and biosynthetic metabolism

A game theoretic approach to explain the output of any machine learning model.

Modular search for Django

Linear Autonomous Pool Models

Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”

contains general information about the openTECR database

Database with posteriors of interest for Bayesian inference

The Operator Splitting QP Solver

Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

toolkit for prediction pKa values of small molecules via graph convolutional networks

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism

Example 📓 Jupyter notebooks that demonstrate how to build, train, and deploy machine learning models using 🧠 Amazon SageMaker.

Inferring mitochondrial and cytosolic metabolism by coupling isotope tracing and deconvolution

Simulation-based inference toolkit

Metabolite Imputation via Rank Transformation and Harmonization

COBRApy biochemical network simulation program via BioSimulators-compliant command-line interface and Docker container

The Biorefinery Simulation and Techno-Economic Analysis Modules; Life Cycle Assessment; Chemical Process Simulation Under Uncertainty

An integrated visual environment for metabolic modeling with common methods such as FBA, FVA and Elementary Flux Modes, and advanced features such as thermodynamic methods, extended Minimal Cut Set…

Variable Inspector extension for Jupyterlab

Learning Kinetic Models from Time Series Proteomics and Metabolomics Data

Voilà turns Jupyter notebooks into standalone web applications

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate …