283 Open source projects that are alternatives of or similar to global-chem

IUPAC SMILES+ Specification

Web Interface for ChEMBL @ EMBL-EBI

organic chemistry reaction prediction using NMT with Attention

Python for chemoinformatics

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

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

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

A lightweight python-only library for reading and writing SMILES strings

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GARDENIA: Graph Analytics Repository for Designing Efficient Next-generation Accelerators

AAAI 2020 - ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations

An easy to use GraphQL API to query country-related data for free and without restrictions

We here are very big fans of NetworkX as a graph library and its comprehensive set of graph algorithms. For many though, working with NetworkX involves a steep learning curve. This guide is designed as an aid for beginners and experienced users to find specific tips and explore the world of complex networks.

No description or website provided.

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A* graph pathfinding in pure Elixir

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Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

LabPlot is a FREE, open source and cross-platform Data Visualization and Analysis software accessible to everyone.

No longer being supported or maintained. A Graph Theory & Data Structure Library for JavaScript.

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Personalized PageRank (PPR) on GraphLab PowerGraph

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A comprehensive library of algorithms for creating perfect mazes.

Collection of data sets of molecules for a validation of properties inference

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

scala plotting library

3D molecular fingerprints

🔬📚 Galaxy Tool wrappers

fCoSE: a fast Compound Spring Embedder

A very fast visualization library for large, high-dimensional data sets.

Library for functional graph & geometry algorithms

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A script to extract data from ÄKTA/UNICORN result-files (.res)

A C++ Library for Influence Maximization

Collection of abstract data structures implemented in Java

A realtime raytracing blackhole renderer

Data Structure and Algorithm for Graphs

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Ideas for chemical similarity searches in MongoDB.

Scholarly Communications Workshops

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

A Deep Graph-based Toolbox for Fraud Detection in TensorFlow 2.X

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

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.

Deprecated: Use the @encapsule/arccore package that includes the graph library

A library for graph analysis written Julia.

A collection of ML related stuff including notebooks, codes and a curated list of various useful resources such as books and softwares. Almost everything mentioned here is free (as speech not free food) or open-source.

Cheminformatics formulae for the Homebrew package manager

Graph algorithms written in Go

The Tektosyne Library for Java provides algorithms for computational geometry and graph-based pathfinding, along with supporting mathematical utilities and specialized collections.

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

rust-library to wrap GraphBLAS.h

Molecular dynamics simulation software

A collection of common algorithms and data structures implemented in Java.

R package: Simulate Expression data from igraph network using mvtnorm (CRAN; JOSS)

Applications using Parallel Graph AnalytiX (PGX) from Oracle Labs