115 Open source projects that are alternatives of or similar to q2-qemistree

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

Model-based Genomically Informed High-dimensional Predictor of Microbial Community Metabolic Profiles

Compare different differential abundance and expression methods

Universal cheminformatics libraries, utilities and database search tools

A deep learning framework for molecular docking

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

A tool for retrosynthetic planning

No description or website provided.

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

Robust, flexible and resource-efficient pipelines using Go and the commandline

Python package for graph neural networks in chemistry and biology

♥ Fast and Accurate Estimation of Evolutionary Distances

Official Python client for accessing ChEMBL API.

🔬📚 Galaxy Tool wrappers

Python for chemoinformatics

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

Library for reading and writing chemistry files

Cheminformatics formulae for the Homebrew package manager

The official sources for the RDKit library

LC-MS data processing tool for large-scale metabolomics experiments.

Collection of commonly used RDP Tools for easy building

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

FAVITES (FrAmework for VIral Transmission and Evolution Simulation)

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

Deep Reinforcement Learning for de-novo Drug Design

Sequential Tree Sampler for online phylogenetics

Open Drug Discovery Toolkit

R package for microbiome data visualization and statistics. Uses phyloseq, vegan and the tidyverse. Docker image available.

Python wrapper for the PubChem PUG REST API.

A Python package for gene-centric taxonomic and functional classification using phylogenetic placement

A Javascript cheminformatics toolkit.

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

ANI-1 neural net potential with python interface (ASE)

Analyze changes in gene family size and provide a statistical foundation for evolutionary inferences.

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

Differential abundance (DA) and correlation analyses for microbial absolute abundance data

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Cloud engine and platform for metabolite annotation for imaging mass spectrometry

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep learning.

Molecule Validation and Standardization

Molecular dynamics simulation software

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Distilled and Refined Annotation of Metabolism: A tool for the annotation and curation of function for microbial and viral genomes

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

A tool for exploring very large trees in the browser

The Chemistry Development Kit

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

chemical graph theory library for JavaScript

A fast and scalable phylogenetic tree viewer for microbiome data analysis

IUPAC SMILES+ Specification

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

A model-based visualization method for microbiome data

A curated list of resources for machine learning for small-molecule drug discovery

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

MaAsLin2: Microbiome Multivariate Association with Linear Models

Documentation for GNPS and related tools as written in mkdocs

Cross-disease comparison of case-control gut microbiome studies