openbabel
Here are 21 public repositories matching this topic...
Docker implementation of autodocking, openbabel, rdkit and lots of molecular dynamics utilities.
-
Updated
Apr 14, 2024 - Dockerfile
Step to reproduce the OpenBabel PDBQT tree error resulting in re-docking failure.
-
Updated
Feb 28, 2022
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.
-
Updated
Sep 4, 2023 - Python
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.
-
Updated
Mar 19, 2024 - Jupyter Notebook
Test task for the position of data analyst in the BIOCAD Corporation
-
Updated
Mar 31, 2020 - Python
OpenBabel 2.4.1 for docker alpine
-
Updated
Aug 18, 2019 - Dockerfile
small molecule processing scripts
-
Updated
Oct 26, 2023 - Python
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
-
Updated
Mar 27, 2024 - Python
Framework to build chemistry logfile data repository and access it through web
-
Updated
Aug 31, 2017 - Python
A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
-
Updated
Mar 2, 2020 - Jupyter Notebook
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.
-
Updated
Oct 28, 2021 - Python
Conformer searching package.
-
Updated
Jan 3, 2020 - TeX
Molecular viewer [Work in progress]
-
Updated
Apr 26, 2020 - Python
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
-
Updated
Jan 15, 2024 - Python
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.
-
Updated
Oct 30, 2023 - Jupyter Notebook
Improve this page
Add a description, image, and links to the openbabel topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the openbabel topic, visit your repo's landing page and select "manage topics."