Projects in Awesome Lists tagged with openbabel
A curated list of projects in awesome lists tagged with openbabel .
https://github.com/pharmai/plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361
bioinformatics docker openbabel pdb plip protein-structure python-bindings scientific-computing singularity
Last synced: 18 Feb 2026
https://github.com/AngelRuizMoreno/Jupyter_Dock
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.
autodock autodock-vina cheminformatics computational-biology drug-design drug-discovery drug-repurposing jupyter-notebook ledock mdanalysis molecular-docking openbabel protein protein-structure py3dmol rdkit
Last synced: 22 Jul 2025
https://github.com/hmcezar/clusttraj
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
clustering distance-matrix molecular-dynamics monte-carlo-trajectory openbabel python-script rmsd trajectory
Last synced: 16 Jan 2026
https://github.com/duboviy/pymolecule
:atom: Molecular viewer [Work in progress]
atom atoms-in-molecules molecular-graphics molecular-structures molecule molecules openbabel pybel pyglet
Last synced: 07 Sep 2025
https://github.com/unixjunkie/chemoinfo_recipes
Command line recipes for the working chemoinformatician
chemaxon chemoinformatics howto ligand openbabel rdkit rmsd
Last synced: 05 Jan 2026
https://github.com/nbehrnd/datawarrior_saturate_murcko_scaffolds
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
datawarrior murcko openbabel python scaffold similarity substructure
Last synced: 08 Sep 2025
https://github.com/amarkar7/autodockvina_batchdocking
A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.
autodock-vina bioinformatics docking molecular-docking openbabel perl rdkit shell virtual-screening
Last synced: 02 May 2026
https://github.com/nbehrnd/regiosqm
A quick prediction of selectivities for the electrophilic substitution of homo- & heteroaromatic systems (Kromann et al., 2018ChemSci660 (http://dx.doi.org/10.1039/C7SC04156J) now ported to Python3.
computational-chemistry openbabel python python27 python38 rdkit synthesis
Last synced: 03 Oct 2025