JOSS Papers: cheminformatics

All Papers
4011
 Published Papers
3559
 Active Papers
451
published Published 5 months ago

molify: Molecular Structure Interface

Python
@PythonFZ
10.21105/joss.08829
published Published 5 months ago

p2smi: A toolkit enabling SMILES generation and property analysis for noncanonical and cyclized peptides

Python
@AaronFeller
10.21105/joss.08319
published Published 8 months ago

Improving reproducibility of cheminformatics workflows with chembl-downloader

Jupyter Notebook Python
@cthoyt
10.21105/joss.08844
published Published 9 months ago

ChemInformant: A Robust and Workflow-Centric Python Client for High-Throughput PubChem Access

Python
@HzaCode
10.21105/joss.08341
published Published about 1 year ago

BESMARTS: A toolkit for data-driven force field design using binary-encoded SMARTS

Python
@trevorgokey
10.21105/joss.06653
published Published about 2 years ago

Project RACCOON: Automated construction of PDB files for polymers and polymer peptide conjugates

Jupyter Notebook Python Bikeshed
@moritzobenauer
10.21105/joss.06293
published Published over 2 years ago

Machine Learning Validation via Rational Dataset Sampling with astartes

Python
@JacksonBurns
10.21105/joss.05996
published Published almost 5 years ago

Bacting: a next generation, command line version of Bioclipse

Java
@egonw
10.21105/joss.02558
published Published over 5 years ago

Cocktail Shaker: An open source drug expansion and enumeration library for peptides

Python Jupyter Notebook
@Sulstice
10.21105/joss.01992
Displaying 9 papers

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ISSN 2475-9066