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46 search results found

Rdkit ⭐ 2,323

The official sources for the RDKit library

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Dgl Lifesci ⭐ 558

Python package for graph neural networks in chemistry and biology

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

Awesome Cheminformatics ⭐ 473

A curated list of Cheminformatics libraries and software.

The Chemistry Development Kit

Datamol ⭐ 423

Molecular Processing Made Easy.

Asciimol ⭐ 341

Curses based ASCII molecule viewer for terminals.

Chembl_webresource_client ⭐ 303

Official Python client for accessing ChEMBL API

Avogadrio ⭐ 248

Worship your favorite molecule by setting it as your wallpaper.

Kekule.js ⭐ 240

A Javascript cheminformatics toolkit.

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

Moleculargraph.jl ⭐ 177

Graph-based molecule modeling toolkit for cheminformatics

Scaffoldgraph ⭐ 148

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

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

Fragmenstein ⭐ 139

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

Pysmiles ⭐ 117

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

Rdkit Js ⭐ 103

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

Ani1_dataset ⭐ 71

A data set of 20 million calculated off-equilibrium conformations for organic molecules

Opencadd ⭐ 70

A Python library for structural cheminformatics

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)

Openchemlib ⭐ 66

Open source Java-based chemistry library

Awesome Deep Learning 4 Life Sciences ⭐ 65

A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).

Molecules ⭐ 64

chemical graph theory library for JavaScript

Chemcoord ⭐ 58

A python module for manipulating cartesian and internal coordinates.

Molecule Validation and Standardization

Version3 ⭐ 53

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

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

Sirius Libs ⭐ 45

sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java

A library to interface molecules and machine learning.

Chemalot ⭐ 31

chemalot: a command-line cheminformatics open-source package

Chemcore ⭐ 28

A cheminformatics toolkit for Rust.

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

Web_molkit ⭐ 27

Web Molecular Toolkit: cheminformatics functionality in TypeScript

A cross-platform application for visualization of molecular databases.

Version3 2 ⭐ 20

Version 2022 (3.2) of Chem4Word - A Chemistry Add-In for Microsoft Word

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Pidginv2 ⭐ 18

PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)

Generate canonical molecule identifiers for quantum chemistry database

Version3 1 ⭐ 17

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

A minimal web API rendering SMILES molecules

Repository for Chemical Perception Sampling Tools

Make better chemistry documentation.

Smash molecule and obtain significant fragments

Rdkit Utils ⭐ 10

Utilities for working with the RDKit

A lightweight cheminformatics library written in clojure

Reac Space Exp ⭐ 7

A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.

Molecular Sdg ⭐ 6

Structure Diagram Generation (SDG) for organic molecules following cheminformatics literature

Chemical Libraries ⭐ 6

Common Chemical Libraries

Spark Cheminformatics ⭐ 5

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

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