56 Open source projects that are alternatives of or similar to Rdkit

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

The Chemistry Development Kit

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chemical graph theory library for JavaScript

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

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

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

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

A library to interface molecules and machine learning.

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

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

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

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Ideas for chemical similarity searches in MongoDB.

3D molecular fingerprints

No description or website provided.

Python for chemoinformatics

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

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

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Cheminformatics formulae for the Homebrew package manager

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

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

IUPAC SMILES+ Specification

organic chemistry reaction prediction using NMT with Attention

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

Molecular dynamics simulation software

A curated list of Cheminformatics libraries and software.

Deep Reinforcement Learning for de-novo Drug Design

Python package for graph neural networks in chemistry and biology

Open Drug Discovery Toolkit

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Python wrapper for the PubChem PUG REST API.

Official Python client for accessing ChEMBL API.

A Javascript cheminformatics toolkit.

Universal cheminformatics libraries, utilities and database search tools

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Python for chemoinformatics

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

A tool for retrosynthetic planning

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

Library for reading and writing chemistry files

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

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

Molecule Validation and Standardization