538 Open source projects that are alternatives of or similar to protwis

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.

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

Python for chemoinformatics

Computational Analysis of Novel Drug Opportunities

An integrated negative design python library for desirable HTS/VS database design

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

The Chemistry Development Kit

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

Metadata and website for the Open Bio Ontologies Foundry Ontology Registry

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

The sources of the openSNP website

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)

Python package for graph neural networks in chemistry and biology

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

A curated list of Cheminformatics libraries and software.

Web Interface for ChEMBL @ EMBL-EBI

Cookbook examples for the Insight Toolkit documented with Sphinx

Drug effect prediction using neural network

A Chemical Knowledge Graph of What is Common in the World.

Ideas for chemical similarity searches in MongoDB.

DEPRECATED & Materials Moved: This sprint was to focus on brainstorming for the Joint Roadmap for Open Science Tools.

A curated list of awesome open source projects from Utrecht University.

data wrangling simplicity, complete audit transparency, and at speed

A collection of portable workflows, automation recipes and components for MLOps in a unified CK format. Note that this repository is outdated - please check the 2nd generation of the CK workflow automation meta-framework with portable MLOps and DevOps components here:

Transformation to Open Science

No description or website provided.

Open Science, Open Data, Open Source

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

The Biochemical Algorithms Library

Pathogen-Host Analysis Tool - A modern Next-Generation Sequencing (NGS) analysis platform

Defects4J Dissection presents data to help researchers and practitioners to better understand the Defects4J bug dataset

Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6

Genomics using open source tools, running on GCP or AWS

Keeping track of activities around research data

Materials related to events I might attend, and to talks I am giving

The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)

3D molecular fingerprints

Pipeline for scaffolding and breaking a genome assembly using 10x genomics linked-reads

A EXPERIMENTAL fork of minimap2 optimized for assembly-to-reference alignment

The Ensembl Compara Perl API and SQL schema

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

Curate, visualize, annotate, and share your behavioral ephys data using Python

Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".

A permissively licensed library designed to replace Illumina's Experiment Manager

Open solution to the Airbus Ship Detection Challenge

An OpenSource LED stimulator for visual and optogenetics stimulation in combination with 2-photon recording

Proton Exchange Membrane (PEM) Fuel Cell Dataset

A Rails application for biological ontologies

A faster lmm for GWAS. Supports GPU backend.

screenlamp is a Python toolkit for hypothesis-driven virtual screening

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

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

🌐 linkedresearch.org

Cheminformatics formulae for the Homebrew package manager

MolMap: An Efficient Convolutional Neural Network Based Molecular Deep Learning Tool

R mased batch sequence downloader, with primer development and in silico evaluation capabilities

A simple command-line tool to download data from Joint Genome Institute databases

Graph-based molecule modeling toolkit for cheminformatics

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

Tutorial talks at the Chinese Open Science Webinar series