60 Open source projects that are alternatives of or similar to IUPAC_SMILES_plus

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

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

A graph-based deep learning framework for life science

The official sources for the RDKit library

3D molecular fingerprints

⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit-pypi

Library for reading and writing chemistry files

Graph-based molecule modeling toolkit for cheminformatics

Official Python client for accessing ChEMBL API.

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

🔬📚 Galaxy Tool wrappers

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

A tool for retrosynthetic planning

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)

A deep learning framework for molecular docking

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

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

Web Interface for ChEMBL @ EMBL-EBI

A curated list of Cheminformatics libraries and software.

Python for chemoinformatics

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

Cheminformatics formulae for the Homebrew package manager

Universal cheminformatics libraries, utilities and database search tools

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

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

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

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

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

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

Open Drug Discovery Toolkit

A library to interface molecules and machine learning.

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

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Molecular dynamics simulation software

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

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

Python wrapper for the PubChem PUG REST API.

Molecule Validation and Standardization

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

Ideas for chemical similarity searches in MongoDB.

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.

No description or website provided.

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

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

A Javascript cheminformatics toolkit.

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

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

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

Deep Reinforcement Learning for de-novo Drug Design

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

The Chemistry Development Kit

The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition

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

chemical graph theory library for JavaScript

organic chemistry reaction prediction using NMT with Attention

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

Python package for graph neural networks in chemistry and biology

Python for chemoinformatics

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