{"id":568,"url":"https://github.com/hsiaoyi0504/awesome-cheminformatics","last_synced_at":"2026-07-05T06:30:25.587Z","repository":{"id":37588159,"uuid":"73977763","full_name":"hsiaoyi0504/awesome-cheminformatics","owner":"hsiaoyi0504","description":"A curated list of Cheminformatics libraries and software.","archived":false,"fork":false,"pushed_at":"2024-03-15T00:55:18.000Z","size":144,"stargazers_count":646,"open_issues_count":16,"forks_count":107,"subscribers_count":46,"default_branch":"master","last_synced_at":"2024-05-23T02:00:38.459Z","etag":null,"topics":["awesome","awesome-list","bioinformatics","cheminformatics","chemistry"],"latest_commit_sha":null,"homepage":"","language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/hsiaoyi0504.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null}},"created_at":"2016-11-17T01:29:02.000Z","updated_at":"2024-05-19T21:23:15.000Z","dependencies_parsed_at":"2023-02-07T22:30:28.826Z","dependency_job_id":"87fae676-0525-4ce6-b9d6-e23c987a48a9","html_url":"https://github.com/hsiaoyi0504/awesome-cheminformatics","commit_stats":{"total_commits":123,"total_committers":13,"mean_commits":9.461538461538462,"dds":"0.11382113821138207","last_synced_commit":"91d50a6f63613551d5d4a26d213fbbd766e24f1d"},"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hsiaoyi0504%2Fawesome-cheminformatics","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hsiaoyi0504%2Fawesome-cheminformatics/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hsiaoyi0504%2Fawesome-cheminformatics/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hsiaoyi0504%2Fawesome-cheminformatics/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/hsiaoyi0504","download_url":"https://codeload.github.com/hsiaoyi0504/awesome-cheminformatics/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":240425445,"owners_count":19799331,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["awesome","awesome-list","bioinformatics","cheminformatics","chemistry"],"created_at":"2024-01-05T20:12:58.426Z","updated_at":"2026-07-05T06:30:25.518Z","avatar_url":"https://github.com/hsiaoyi0504.png","language":null,"funding_links":[],"categories":["Science","Miscellaneous","Technical","See Also","Uncategorized","Sources:","Awesome Chemistry Repositories in Github","Live Site:   [searchAwesome](https://search-awesome.vercel.app/)","Others","其他","Other Lists","Sciences","Related Awesome Lists","Themed Directories","Related awesome lists","Related lists"],"sub_categories":["awesome-*","Uncategorized","Force Fields","TeX Lists","De novo molecular structure elucidation from MS/MS spectra \u003ca id=\"de-novo-molecular-structure-elucidation-from-msms-spectra\"\u003e\u003c/a\u003e","MS/MS prediction","Updated more than a year ago"],"readme":"# Awesome Cheminformatics [![Awesome](https://awesome.re/badge.svg)](https://awesome.re)\n\n\u003e 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](https://en.wikipedia.org/wiki/Cheminformatics)\n\nA curated list of awesome Cheminformatics software, resources, and libraries. Mostly command line based, and free or open-source. Please feel free to [contribute](CONTRIBUTING.md) !\n\n## Contents\n\n* [Applications](#applications)\n  * [Visualization](#app-visualization)\n  * [Command Line Tools](#app-cmd)\n  * [Docking](#app-docking)\n  * [Virtual Machine](#app-virtual)\n* [Libraries](#libraries)\n  * [General Purpose](#lib-general)\n  * [Visualization](#lib-visualization)\n  * [Command Line Tools](#lib-format)\n  * [Docking](#lib-dock)\n  * [Molecular Descriptors](#lib-des)\n  * [Machine Learning](#lib-ml)\n  * [Web APIs](#lib-web)\n  * [Databases](#lib-db)\n  * [Others](#lib-others)\n* [Journals](#journals)\n* [Resources](#resources)\n  * [Courses](#courses)\n  * [Blogs](#blogs)\n  * [Books](#books)\n* [See Also](#see-also)\n\n## Applications\n\n\u003ca id=\"app-visualization\"\u003e\u003c/a\u003e\n### Visualization\n\n* [PyMOL](https://sourceforge.net/projects/pymol/) - Python-enhanced molecular graphics tool.\n* [Jmol](http://jmol.sourceforge.net/) - Browser-based HTML5 viewer and stand-alone Java viewer for chemical structures in 3D.\n* [VMD](http://www.ks.uiuc.edu/Research/vmd/) - Molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.\n* [Chimera](https://www.cgl.ucsf.edu/chimera/) - Highly extensible program for interactive molecular visualization and analysis. [Source](https://www.cgl.ucsf.edu/chimera/docs/sourcecode.html) is available.\n* [ChimeraX](https://www.cgl.ucsf.edu/chimerax/) - The next-generation molecular visualization program, following UCSF Chimera. Source is available [here](https://www.cgl.ucsf.edu/chimerax/docs/devel/conventions.html).\n* [DataWarrior](http://www.openmolecules.org/datawarrior/index.html) - A program for data Visualization and analysis which combines dynamic graphical views and interactive row filtering with chemical intelligence.\n\n\u003ca id=\"app-cmd\"\u003e\u003c/a\u003e\n### Command Line Tools\n\n* [Open Babel](http://openbabel.org/wiki/Main_Page) - Chemical toolbox designed to speak the many languages of chemical data.\n* [MayaChemTools](http://www.mayachemtools.org/index.html) - Collection of Perl and Python scripts, modules, and classes that support day-to-day computational discovery needs.\n* [Packmol](http://m3g.iqm.unicamp.br/packmol/home.shtml) - Initial configurations for molecular dynamics simulations by packing optimization.\n* [BCL::Commons](http://meilerlab.org/index.php/bclcommons/show/b_apps_id/1)\n\n\u003ca id=\"app-docking\"\u003e\u003c/a\u003e\n### Docking\n\n* [AutoDock Vina](http://vina.scripps.edu/) - Molecular docking and virtual screening.\n* [smina](https://sourceforge.net/projects/smina/) - Customized [AutoDock Vina](http://vina.scripps.edu/) to better support scoring function development and high-performance energy minimization.\n\n\u003ca id=\"app-virtual\"\u003e\u003c/a\u003e\n### Virtual Machine\n\n* [myChEMBL](http://chembl.blogspot.com/2015/07/mychembl-20-has-landed.html) - A version of ChEMBL built using Open Source software (Ubuntu, PostgreSQL, RDKit)\n* [3D e-Chem Virtual Machine](https://github.com/3D-e-Chem/3D-e-Chem-VM) - Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows\n\n## Libraries\n\n\u003ca id=\"lib-general\"\u003e\u003c/a\u003e\n### General Purpose\n\n* [RDKit](http://www.rdkit.org/) - Collection of cheminformatics and machine-learning software written in C++ and Python.\n* [Indigo](https://github.com/epam/Indigo) - 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.\n* [CDK (Chemistry Development Kit)](https://sourceforge.net/projects/cdk/) - Algorithms for structural chemo- and bioinformatics, implemented in Java.\n* [ChemmineR](https://www.bioconductor.org/packages/release/bioc/vignettes/ChemmineR/inst/doc/ChemmineR.html) - Cheminformatics package for analyzing drug-like small molecule data in R.\n* [ChemPy](https://github.com/bjodah/chempy) - A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)\n* [MolecularGraph.jl](https://github.com/mojaie/MolecularGraph.jl) - A graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia\n* [datamol](https://github.com/datamol-org/datamol): - Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.\n* [CGRtools](https://github.com/cimm-kzn/CGRtools) - 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.\n\n\u003ca id=\"lib-format\"\u003e\u003c/a\u003e\n### Format Checking\n\n* [ChEMBL_Structure_Pipeline (formerly standardiser)](https://github.com/chembl/ChEMBL_Structure_Pipeline) - Tool designed to provide a simple way of standardising molecules as a prelude to e.g. molecular modelling exercises.\n* [MolVS](https://github.com/mcs07/MolVS) - Molecule validation and standardization based on [RDKit](http://www.rdkit.org/).\n* [rd_filters](https://github.com/PatWalters/rd_filters) - A script to run structural alerts using the RDKit and ChEMBL\n* [pdb-tools](https://github.com/haddocking/pdb-tools) - A swiss army knife for manipulating and editing PDB files.\n\n\u003ca id=\"lib-visualization\"\u003e\u003c/a\u003e\n### Visualization\n\n* [Kekule.js](http://partridgejiang.github.io/Kekule.js/) - Front-end JavaScript library for providing the ability to represent, draw, edit, compare and search molecule structures on web browsers.\n* [3Dmol.js](https://github.com/3dmol/3Dmol.js) - An object-oriented, webGL based JavaScript library for online molecular visualization.\n* [JChemPaint](https://github.com/JChemPaint/jchempaint) - Chemical 2D structure editor application/applet based on the [Chemistry Development Kit](https://sourceforge.net/projects/cdk/).\n* [rdeditor](https://github.com/EBjerrum/rdeditor) - Simple RDKit molecule editor GUI using PySide.\n* [nglviewer](http://nglviewer.org/nglview/latest/) - Interactive molecular graphics for Jupyter notebooks.\n* [RDKit.js](https://www.npmjs.com/package/@rdkit/rdkit) - Official JavaScript distribution of cheminformatics functionality from the RDKit - a C++ library for cheminformatics.\n\n\u003ca id=\"lib-des\"\u003e\u003c/a\u003e\n### Molecular Descriptors\n\n* [mordred](https://github.com/mordred-descriptor/mordred) - Molecular descriptor calculator based on [RDKit](http://www.rdkit.org/).\n* [DescriptaStorus](https://github.com/bp-kelley/descriptastorus) - Descriptor computation(chemistry) and (optional) storage for machine learning.\n* [mol2vec](https://github.com/samoturk/mol2vec) - Vector representations of molecular substructures.\n* [Align-it](http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/align-it/1.0.4/align-it.html#alignit-generating-pharmacophore-points) - Align molecules according their pharmacophores.\n* [Rcpi](https://nanx.me/Rcpi/index.html) - R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions.\n\n\u003ca id=\"lib-ml\"\u003e\u003c/a\u003e\n### Machine Learning\n\n* [DeepChem](https://github.com/deepchem/deepchem) - Deep learning library for Chemistry based on Tensorflow\n* [Chemprop](https://github.com/chemprop/chemprop) - Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.\n* [ChemML](https://github.com/hachmannlab/chemml) - ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)\n* [olorenchemengine](https://github.com/Oloren-AI/olorenchemengine) - Molecular property prediction with unified API for diverse models and respresentations,\n  with integrated uncertainty quantification, interpretability, and hyperparameter/architecture tuning.\n* [OpenChem](https://github.com/Mariewelt/OpenChem) - OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.\n* [DGL-LifeSci](https://github.com/awslabs/dgl-lifesci) - DGL-LifeSci is a [DGL](https://www.dgl.ai/)-based package for various applications in life science with graph neural network.\n* [chainer-chemistry](https://github.com/pfnet-research/chainer-chemistry) - A Library for Deep Learning in Biology and Chemistry.\n* [pytorch-geometric](https://pytorch-geometric.readthedocs.io/en/latest/) - A PyTorch library provides implementation of many graph convolution algorithms.\n* [chemmodlab](https://github.com/jrash/ChemModLab) - A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models in R.\n* [Summit](https://github.com/sustainable-processes/summit) - A python package for optimizing chemical reactions using machine learning (contains 10 algorithms + several benchmarks).\n\n\u003ca id=\"lib-web\"\u003e\u003c/a\u003e\n### Web APIs\n\n* [webchem](https://github.com/ropensci/webchem) - Chemical Information from the Web.\n* [PubChemPy](http://pubchempy.readthedocs.io) - Python wrapper for the PubChem PUG REST API.\n* [ChemSpiPy](http://chemspipy.readthedocs.org) - Python wrapper for the ChemSpider API.\n* [CIRpy](http://cirpy.readthedocs.org/) - Python wrapper for the [NCI Chemical Identifier Resolver (CIR)](https://cactus.nci.nih.gov/chemical/structure).\n* [Beaker](https://github.com/chembl/chembl_beaker) - [RDKit](http://www.rdkit.org/) and [OSRA](https://cactus.nci.nih.gov/osra/) in the [Bottle](http://bottlepy.org/docs/dev/) on [Tornado](http://www.tornadoweb.org/en/stable/).\n* [chemminetools](https://github.com/girke-lab/chemminetools) - Open source web framework for small molecule analysis based on Django.\n* [ambit](http://ambit.sourceforge.net/) - offers chemoinformatics functionality via REST web services.\n\n\u003ca id=\"lib-db\"\u003e\u003c/a\u003e\n### Databases\n\n* [razi](https://github.com/rvianello/razi) - Cheminformatic extension for the SQLAlchemy database.\n* [Chemical Translation Service](https://bitbucket.org/fiehnlab/fiehnlab-cts/src/master/) - Source code of the [Chemical Translation Service](https://cts.fiehnlab.ucdavis.edu/) web service.\n\n\u003ca id=\"lib-dock\"\u003e\u003c/a\u003e\n### Docking\n* [Rosetta](https://www.rosettacommons.org/docs/latest/Home) - A comprehensive software suite for modeling macromolecular structures. Used larely for protein-protein docking.\n* [DOCKSTRING](https://github.com/dockstring/dockstring) - Automates and standardizes ligand preparation for AutoDock Vina.\n\n\u003ca id=\"lib-md\"\u003e\u003c/a\u003e\n### Molecular Dynamics\n\n* [Gromacs](http://www.gromacs.org/) - Molecular dynamics package mainly designed for simulations of proteins, lipids and nucleic acids.\n* [OpenMM](http://openmm.org/) - High performance toolkit for molecular simulation including extensive language bindings for Python, C, C++, and even Fortran.\n* [NAMD](https://www.ks.uiuc.edu/Research/namd/) - a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.\n* [MDTraj](https://github.com/mdtraj/mdtraj) - Analysis of molecular dynamics trajectories.\n* [cclib](https://github.com/cclib/cclib) - Parsers and algorithms for computational chemistry logfiles.\n* [ProDy](https://github.com/prody/ProDy) - A Python package for protein dynamics analysis \n\n\u003ca id=\"lib-others\"\u003e\u003c/a\u003e\n### Others\n\n* [eiR](https://github.com/girke-lab/eiR) - Accelerated similarity searching of small molecules\n* [OPSIN](https://github.com/dan2097/opsin) - Open Parser for Systematic IUPAC nomenclature\n* [Cookiecutter for Computational Molecular Sciences](https://github.com/MolSSI/cookiecutter-cms) - Python-centric Cookiecutter for Molecular Computational Chemistry Packages by [MolSSL](https://molssi.org/)\n* [Auto-QChem](https://github.com/PrincetonUniversity/auto-qchem) - an automated workflow for the generation and storage of DFT calculations for organic molecules.\n* [Gypsum-DL](https://git.durrantlab.pitt.edu/jdurrant/gypsum_dl) - a program for converting 2D SMILES strings to 3D models.\n* [RDchiral](https://github.com/connorcoley/rdchiral) - Wrapper for RDKit's RunReactants to improve stereochemistry handling\n* [confgen](https://github.com/Et9797/confgen-webapp) - Webapp for generating conformers\n \n \n## Journals\n\n* [Journal of Cheminformatics](https://jcheminf.biomedcentral.com/)\n* [Journal of Chemical Information and Modeling (ACS Publications)](https://pubs.acs.org/journal/jcisd8)\n\n## Resources\n\n### Courses\n\n* [Learncheminformatics.com](http://learncheminformatics.com/) - \"Cheminformatics: Navigating the world of chemical data\" courese at Indiana University.\n* [Python for chemoinformatics](https://github.com/Mishima-syk/py4chemoinformatics)\n* [TeachOpenCADD](https://github.com/volkamerlab/TeachOpenCADD) - A teaching platform for computer-aided drug design (CADD) using open source packages and data.\n* [Cheminformatics OLCC](https://chem.libretexts.org/Courses/Intercollegiate_Courses/Cheminformatics_OLCC_(2019)) - Cheminformatics course of the Collaborative Intercollegiate Online Chemistry Course (OLCC) course of University of Arkansas at Little Rock by Robert Belford\n* [BigChem](http://bigchem.eu/alllectures) - All lectures of [BigChem](http://bigchem.eu/) (A Horizon 2020 MSC ITN EID project, which provides innovative education in large chemical data analysis.)\n* [Molecular modeling course](https://dasher.wustl.edu/chem478/) - by Dr. [Jay Ponder](https://dasher.wustl.edu/), a professor from WashU St.Louis.\n* [Simulation in Chemistry and Biochemistry](https://dasher.wustl.edu/chem430/) - by Dr. [Jay Ponder](https://dasher.wustl.edu/), a professor from WashU St.Louis.\n\n### Blogs\n\n* [Open Source Molecular Modeling](https://opensourcemolecularmodeling.github.io/README.html) - Updateable catalog of open source molecular modeling software.\n* [PubChem Blog](https://pubchemblog.ncbi.nlm.nih.gov/) - News, updates and tutorials about [PubChem](https://pubchem.ncbi.nlm.nih.gov/).\n* [The ChEMBL-og blog](http://chembl.blogspot.tw/) - Stories and news from Computational Chemical Biology Group at [EMBL-EBI](https://www.ebi.ac.uk/).\n* [ChEMBL blog](http://chembl.github.io/) - ChEMBL on GitHub.\n* [SteinBlog](http://www.steinbeck-molecular.de/steinblog/) - Blog of [Christoph Steinbeck](http://www.steinbeck-molecular.de/steinblog/index.php/about/), who is the head of cheminformatics and metabolism at the EMBL-EBI.\n* [Practical Cheminformatics](http://practicalcheminformatics.blogspot.com/) - Blog with in-depth examples of practical application of cheminformatics.\n* [So much to do, so little time - Trying to squeeze sense out of chemical data](http://blog.rguha.net/) - Bolg of [Rajarshi Guha](http://blog.rguha.net/?page_id=8), who is a research scientist at NIH Center for Advancing Translational Science.\n  * Some old blogs [1](https://rguha.wordpress.com/) [2](http://www.rguha.net/index.html).\n* [Noel O'Blog](http://baoilleach.blogspot.tw/) - Blog of [Noel O'Boyle](https://www.redbrick.dcu.ie/~noel/), who is a Senior Software Engineer at NextMove Software.\n* [chem-bla-ics](http://chem-bla-ics.blogspot.tw/) - Blog of [Egon Willighagen](http://egonw.github.io/), who is an assistant professor at Maastricht University.\n\u003c!---\n* [Asad's Blog](https://chembioinfo.com/) - Bolg of Syed Asad Rahman, who is a research scientist in the [Thornton group](http://www.ebi.ac.uk/research/thornton) at EMBL-EBI.\n--\u003e\n* [steeveslab-blog](http://asteeves.github.io/) - Some examples using [RDKit](http://www.rdkit.org/).\n* [Macs in Chemistry](http://www.macinchem.org/) - Provide a resource for chemists using Apple Macintosh computers.\n* [DrugDiscovery.NET](http://www.drugdiscovery.net/) - Blog of [Andreas Bender](http://www.andreasbender.de/), who is a Reader for Molecular Informatics at University of Cambridge.\n* [Is life worth living?](https://iwatobipen.wordpress.com/) - Some examples for cheminformatics libraries.\n* [Cheminformatics 2.0](https://cheminf20.org/) - Blog of [Alex M. Clark](https://twitter.com/aclarkxyz), a research scientist at Collaborative Drug Discovery.\n* [Depth-First](https://depth-first.com/) - Blog of [Richard L. Apodaca](https://depth-first.com/about/), a chemist living in La Jolla, California.\n* [Cheminformania](https://www.cheminformania.com) - Blog of [Ph.D, Esben Jannik Bjerrum](https://www.cheminformania.com/about/esben-jannik-bjerrum/), who is a Principle Scientist and a Machine Learning and AI specialists at AstraZeneca.\n\n### Books\n\n* [Computational Approaches in Cheminformatics and Bioinformatics](https://books.google.com/books/about/Computational_Approaches_in_Cheminformat.html?id=bLqV4rYQoYsC) -  Include insights from public (NIH), academic, and industrial sources at the same time.\n* [Chemoinformatics for Drug Discovery](https://onlinelibrary.wiley.com/doi/book/10.1002/9781118742785) - Materials about how to use Chemoinformatics strategies to improve drug discovery results.\n* [Molecular Descriptors for Chemoinformatics](https://onlinelibrary.wiley.com/doi/book/10.1002/9783527628766) - More than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties.\n\n\u003ca id=\"see-also\"\u003e\u003c/a\u003e\n## See Also\n\n* [deeplearning-biology](https://github.com/hussius/deeplearning-biology#chemoinformatics-and-drug-discovery-) - Chemoinformatics and drug discovery section in deeplearning-biology repo.\n* [awesome-python-chemistry](https://github.com/lmmentel/awesome-python-chemistry) - Another list focuses on Python stuff related to Chemistry.\n* [awesome-small-molecule-ml](https://github.com/benb111/awesome-small-molecule-ml) - A list of papers, data sets, and other resources for machine learning for small-molecule drug discovery.\n* [awesome-molecular-docking](https://github.com/yangnianzu0515/awesome-molecular-docking) - A curated list of molecular docking software, datasets, and other closely related resources.\n* [MolSSI Molecular Software Database](https://molssi.org/software-search/)\n＊[Pages created by Tobias Kind, PhD](https://fiehnlab.ucdavis.edu/staff/kind/metabolomics)\n\n## License\n\n[![CC0](http://mirrors.creativecommons.org/presskit/buttons/88x31/svg/cc-zero.svg)](https://creativecommons.org/publicdomain/zero/1.0/)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fhsiaoyi0504%2Fawesome-cheminformatics","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fhsiaoyi0504%2Fawesome-cheminformatics","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fhsiaoyi0504%2Fawesome-cheminformatics/lists"}