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Jonas Zeunert
2025-07-18 22:22:32 +02:00
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 Awesome Cheminformatics !Awesome (https://awesome.re/badge.svg) (https://awesome.re)
 Awesome Cheminformatics !Awesome (https://awesome.re/badge.svg) (https://awesome.re)
▐ 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)
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⟡ ChemPy (https://github.com/bjodah/chempy) - A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)
⟡ MolecularGraph.jl (https://github.com/mojaie/MolecularGraph.jl) - A graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia
⟡ datamol (https://github.com/datamol-org/datamol): - Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.
⟡ 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.
⟡ 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.
Format Checking
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⟡ Learncheminformatics.com (http://learncheminformatics.com/) - "Cheminformatics: Navigating the world of chemical data" courese at Indiana University.
⟡ Python for chemoinformatics (https://github.com/Mishima-syk/py4chemoinformatics)
⟡ TeachOpenCADD (https://github.com/volkamerlab/TeachOpenCADD) - A teaching platform for computer-aided drug design (CADD) using open source packages and data.
⟡ 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
⟡ 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
⟡ 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.)
⟡ Molecular modeling course (https://dasher.wustl.edu/chem478/) - by Dr. Jay Ponder (https://dasher.wustl.edu/), a professor from WashU St.Louis.
⟡ Simulation in Chemistry and Biochemistry (https://dasher.wustl.edu/chem430/) - by Dr. Jay Ponder (https://dasher.wustl.edu/), a professor from WashU St.Louis.
@@ -188,8 +188,7 @@
⟡ ChEMBL blog (http://chembl.github.io/) - ChEMBL on GitHub.
⟡ 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.
⟡ Practical Cheminformatics (http://practicalcheminformatics.blogspot.com/) - 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 (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.
⟡ 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.
   Some old blogs 1 (https://rguha.wordpress.com/) 2 (http://www.rguha.net/index.html).
⟡ 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.
⟡ 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.
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License
!CC0 (http://mirrors.creativecommons.org/presskit/buttons/88x31/svg/cc-zero.svg) (https://creativecommons.org/publicdomain/zero/1.0/)
cheminformatics Github: https://github.com/hsiaoyi0504/awesome-cheminformatics