Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to đź“ť Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361
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.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
Molecular viewer [Work in progress]
Conformer searching package.
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
Framework to build chemistry logfile data repository and access it through web
A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.
Curso corto -- Quimioinformática en Python (IIB-UNSAM)
Evaluation of ligand based methods applied to RNA and DNA targets
OpenBabel 2.4.1 for docker alpine
small molecule processing scripts
Dok2any is a small Python package designed to convert dok files generated by LeDock molecular docking software, a non-standard chemical structure file format unique for LeDock, to various other chemical structure formats using Openbabel.
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