openbabel 开源项目推荐（39 个）

pharmai /plip

蛋白质-配体相互作用剖析器——根据Schake、Bolz等（2025）https://doi.org/10.1093/nar/gkaf361 分析和可视化PDB文件📝中的非共价蛋白-配体相互作用

oddt /oddt

Open Drug Discovery Toolkit

AngelRuizMoreno /Jupyter_Dock

Gluyter Dock是一套Gluyter Notebook，用于交互式执行分子对接协议，以及可视化、转换文件格式和分析结果。

Steinbeck-Lab /cheminformatics-microservice

This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.

hmcezar /clusttraj

Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.

inpacdb /POAP

Parallelized Open Babel & Autodock suite Pipeline

duboviy /pymolecule

Molecular viewer [Work in progress]

UnixJunkie /chemoinfo_recipes

Command line recipes for the working chemoinformatician

PeaWagon /Kaplan

Conformer searching package.

jeffrichardchemistry /spyn

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.

nitish6174 /openchemvault

Framework to build chemistry logfile data repository and access it through web

vegetablejuiceftw /coronavirus-begone

A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more

nbehrnd /datawarrior_saturate_Murcko_scaffolds

Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.

Islamomar-1 /LigandForge

LigandForge is a modular ligand preparation and virtual screening pipeline for drug discovery that integrates ADMET filtering, 3D conformer generation, Meeko-based ligand preparation, and AutoDock Vina docking—with full provenance tracking, checkpointing, and clean restarts.

ayush00git /stanza

A structure-based, resistance-aware pipeline that designs and screens small molecules against covalent and steric resistance mutations. feat. Claude: Life Sciences Hackathon.

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.

sjl-openmywork /DockDyn

Config files for my GitHub profile.

Dhritirajkalitacolab /nigellidine-ftsz-computational-drug-discovery

Three Nigella sativa alkaloids (indazoles nigellidine, nigellicine; isoquinoline nigellimine) vs S. aureus FtsZ (PDB 3VOA): ADMET screening; docking with Vina, AutoDock4, GNINA, DiffDock-L (redock RMSD 0.307 Å); 4I55 tubulin counter-screen; 100 ns MD; MM-GBSA −13.28 ± 0.97 kcal/mol (SD). Computational predictions only.

filipsPL /rna-ligand-based

Evaluation of ligand based methods applied to RNA and DNA targets

bmrb-io /smolscripts

small molecule processing scripts