Awesome Cheminformatics Overview
A curated list of Cheminformatics libraries and software.
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Awesome Cheminformatics 
Cheminformatics (also known as chemoinformatics, chemioinformatics and chemical informatics) is the use of computer and informational techniques applied to a range of problems in the field of chemistry.— Wikipedia
A curated list of awesome Cheminformatics software, resources, and libraries. Mostly command line based, and free or open-source. Please feel free to contribute !
Contents
Applications
Visualization
- PyMOL - Python-enhanced molecular graphics tool.
- Jmol - Browser-based HTML5 viewer and stand-alone Java viewer for chemical structures in 3D.
- VMD - Molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.
- Chimera - Highly extensible program for interactive molecular visualization and analysis. Source is available.
- ChimeraX - The next-generation molecular visualization program, following UCSF Chimera. Source is available here.
- DataWarrior - A program for data Visualization and analysis which combines dynamic graphical views and interactive row filtering with chemical intelligence.
Command Line Tools
- Open Babel - Chemical toolbox designed to speak the many languages of chemical data.
- MayaChemTools - Collection of Perl and Python scripts, modules, and classes that support day-to-day computational discovery needs.
- Packmol - Initial configurations for molecular dynamics simulations by packing optimization.
- BCL::Commons
Docking
- AutoDock Vina - Molecular docking and virtual screening.
- smina - Customized AutoDock Vina to better support scoring function development and high-performance energy minimization.
Virtual Machine
- myChEMBL - A version of ChEMBL built using Open Source software (Ubuntu, PostgreSQL, RDKit)
- 3D e-Chem Virtual Machine (⭐16) - Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows
Libraries
General Purpose
- RDKit - Collection of cheminformatics and machine-learning software written in C++ and Python.
- Indigo (⭐270) - Universal molecular toolkit that can be used for molecular fingerprinting, substructure search, and molecular visualization written in C++ package, with Java, C#, and Python wrappers.
- CDK (Chemistry Development Kit) - Algorithms for structural chemo- and bioinformatics, implemented in Java.
- ChemmineR - Cheminformatics package for analyzing drug-like small molecule data in R.
- ChemPy (⭐503) - A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)
- MolecularGraph.jl (⭐183) - A graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia
- datamol (⭐417): - Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.
- CGRtools (⭐38) - Toolkit for processing molecules, reactions and condensed graphs of reactions. Can be used for chemical standardization, MCS search, tautomers generation with backward compatibility to RDKit and NetworkX.
Format Checking
- ChEMBL_Structure_Pipeline (formerly standardiser) (⭐173) - Tool designed to provide a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.
- MolVS (⭐143) - Molecule validation and standardization based on RDKit.
- rd_filters (⭐119) - A script to run structural alerts using the RDKit and ChEMBL
- pdb-tools (⭐344) - A swiss army knife for manipulating and editing PDB files.
Visualization
- Kekule.js - Front-end JavaScript library for providing the ability to represent, draw, edit, compare and search molecule structures on web browsers.
- 3Dmol.js (⭐741) - An object-oriented, webGL based JavaScript library for online molecular visualization.
- JChemPaint (⭐106) - Chemical 2D structure editor application/applet based on the Chemistry Development Kit.
- rdeditor (⭐75) - Simple RDKit molecule editor GUI using PySide.
- nglviewer - Interactive molecular graphics for Jupyter notebooks.
- RDKit.js - Official JavaScript distribution of cheminformatics functionality from the RDKit - a C++ library for cheminformatics.
Molecular Descriptors
- mordred (⭐317) - Molecular descriptor calculator based on RDKit.
- DescriptaStorus (⭐201) - Descriptor computation(chemistry) and (optional) storage for machine learning.
- mol2vec (⭐239) - Vector representations of molecular substructures.
- Align-it - Align molecules according their pharmacophores.
- Rcpi - R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions.
Machine Learning
- DeepChem (⭐5k) - Deep learning library for Chemistry based on Tensorflow
- Chemprop (⭐1.5k) - Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.
- ChemML (⭐148) - ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)
- olorenchemengine (⭐95) - Molecular property prediction with unified API for diverse models and respresentations, with integrated uncertainty quantification, interpretability, and hyperparameter/architecture tuning.
- OpenChem (⭐645) - OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.
- DGL-LifeSci (⭐667) - DGL-LifeSci is a DGL-based package for various applications in life science with graph neural network.
- chainer-chemistry (⭐604) - A Library for Deep Learning in Biology and Chemistry.
- pytorch-geometric - A PyTorch library provides implementation of many graph convolution algorithms.
- chemmodlab (⭐12) - A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models in R.
- Summit (⭐106) - A python package for optimizing chemical reactions using machine learning (contains 10 algorithms + several benchmarks).
Web APIs
- webchem (⭐153) - Chemical Information from the Web.
- PubChemPy - Python wrapper for the PubChem PUG REST API.
- ChemSpiPy - Python wrapper for the ChemSpider API.
- CIRpy - Python wrapper for the NCI Chemical Identifier Resolver (CIR).
- Beaker (⭐47) - RDKit and OSRA in the Bottle on Tornado.
- chemminetools (⭐35) - Open source web framework for small molecule analysis based on Django.
- ambit - offers chemoinformatics functionality via REST web services.
Databases
- razi (⭐37) - Cheminformatic extension for the SQLAlchemy database.
- Chemical Translation Service - Source code of the Chemical Translation Service web service.
Docking
- Rosetta - A comprehensive software suite for modeling macromolecular structures. Used larely for protein-protein docking.
- DOCKSTRING (⭐121) - Automates and standardizes ligand preparation for AutoDock Vina.
Molecular Dynamics
- Gromacs - Molecular dynamics package mainly designed for simulations of proteins, lipids and nucleic acids.
- OpenMM - High performance toolkit for molecular simulation including extensive language bindings for Python, C, C++, and even Fortran.
- NAMD - a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
- MDTraj (⭐533) - Analysis of molecular dynamics trajectories.
- cclib (⭐301) - Parsers and algorithms for computational chemistry logfiles.
- ProDy (⭐379) - A Python package for protein dynamics analysis
Others
eiR (⭐3) - Accelerated similarity searching of small molecules
OPSIN (⭐126) - Open Parser for Systematic IUPAC nomenclature
Cookiecutter for Computational Molecular Sciences (⭐353) - Python-centric Cookiecutter for Molecular Computational Chemistry Packages by MolSSL
Auto-QChem (⭐71) - an automated workflow for the generation and storage of DFT calculations for organic molecules.
Gypsum-DL - a program for converting 2D SMILES strings to 3D models.
RDchiral (⭐144) - Wrapper for RDKit's RunReactants to improve stereochemistry handling
confgen (⭐4) - Webapp for generating conformers
Journals
Resources
Courses
- Learncheminformatics.com - "Cheminformatics: Navigating the world of chemical data" courese at Indiana University.
- Python for chemoinformatics (⭐217)
- TeachOpenCADD (⭐650) - A teaching platform for computer-aided drug design (CADD) using open source packages and data.
- Cheminformatics OLCC - Cheminformatics course of the Collaborative Intercollegiate Online Chemistry Course (OLCC) course of University of Arkansas at Little Rock by Robert Belford
- BigChem - All lectures of BigChem (A Horizon 2020 MSC ITN EID project, which provides innovative education in large chemical data analysis.)
- Molecular modeling course - by Dr. Jay Ponder, a professor from WashU St.Louis.
- Simulation in Chemistry and Biochemistry - by Dr. Jay Ponder, a professor from WashU St.Louis.
Blogs
- Open Source Molecular Modeling - Updateable catalog of open source molecular modeling software.
- PubChem Blog - News, updates and tutorials about PubChem.
- The ChEMBL-og blog - Stories and news from Computational Chemical Biology Group at EMBL-EBI.
- ChEMBL blog - ChEMBL on GitHub.
- SteinBlog - Blog of Christoph Steinbeck, who is the head of cheminformatics and metabolism at the EMBL-EBI.
- Practical Cheminformatics - Blog with in-depth examples of practical application of cheminformatics.
- So much to do, so little time - Trying to squeeze sense out of chemical data - Bolg of Rajarshi Guha, who is a research scientist at NIH Center for Advancing Translational Science. * Some old blogs 1 2.
- Noel O'Blog - Blog of Noel O'Boyle, who is a Senior Software Engineer at NextMove Software.
- chem-bla-ics - Blog of Egon Willighagen, who is an assistant professor at Maastricht University.
- steeveslab-blog - Some examples using RDKit.
- Macs in Chemistry - Provide a resource for chemists using Apple Macintosh computers.
- DrugDiscovery.NET - Blog of Andreas Bender, who is a Reader for Molecular Informatics at University of Cambridge.
- Is life worth living? - Some examples for cheminformatics libraries.
- Cheminformatics 2.0 - Blog of Alex M. Clark, a research scientist at Collaborative Drug Discovery.
- Depth-First - Blog of Richard L. Apodaca, a chemist living in La Jolla, California.
- Cheminformania - Blog of Ph.D, Esben Jannik Bjerrum, who is a Principle Scientist and a Machine Learning and AI specialists at AstraZeneca.
Books
- Computational Approaches in Cheminformatics and Bioinformatics - Include insights from public (NIH), academic, and industrial sources at the same time.
- Chemoinformatics for Drug Discovery - Materials about how to use Chemoinformatics strategies to improve drug discovery results.
- Molecular Descriptors for Chemoinformatics - More than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties.
See Also
- deeplearning-biology (⭐1.9k) - Chemoinformatics and drug discovery section in deeplearning-biology repo.
- awesome-python-chemistry (⭐999) - Another list focuses on Python stuff related to Chemistry.
- awesome-small-molecule-ml (⭐168) - A list of papers, data sets, and other resources for machine learning for small-molecule drug discovery.
- awesome-molecular-docking (⭐80) - A curated list of molecular docking software, datasets, and other closely related resources.
- MolSSI Molecular Software Database ＊Pages created by Tobias Kind, PhD
License
