Test task for the position of data analyst in the BIOCAD Corporation
Docker implementation of autodocking, openbabel, rdkit and lots of molecular dynamics utilities.
Step to reproduce the OpenBabel PDBQT tree error resulting in re-docking failure.
A toolkit for molecular generation, QSAR prediction (GNN-based), and physicochemical property–based filtering
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.
This repository will help you to screen large library of molecules at early stage. This repo comprises 3 notebooks that split large sdf files into smaller sets that are easy to handle, similarity_check_rdkit that uses tanimoto coefficeient to screen the libraries against your target structure.
Python tool to convert 2D structures drawn in ChemDraw or similar programs saved as *.mol files into 3D Gaussian input files with realistic bond lengths and geometries//Converte strutture molecolari 2D disegnate in ChemDraw o programmi simili e salvate come file *.mol in file di input 3D per Gaussian, con lunghezze di legame e geometrie realistiche
This repository contains the Assurance of Learning (AoL) Project by Jonathan et al. for the Computational Biology course (SCIE6062001). The project received a high distinction with a score of 100 (Grade: A).
Sampling molecules grown using stochastic Monte Carlo (CBMC) inside zeolites
Evaluation of ligand based methods applied to RNA and DNA targets
small molecule processing scripts
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)
OpenBabel 2.4.1 for docker alpine
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.
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
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
Add a description, image, and links to the openbabel topic page so that developers can more easily learn about it.
To associate your repository with the openbabel topic, visit your repo's landing page and select "manage topics."