Topic: openbabel Goto Github
Some thing interesting about openbabel
Some thing interesting about openbabel
openbabel,molecule file format converter using openbabel, slurm
User: allbegray
openbabel,OpenBabel 2.4.1 for docker alpine
User: angelj-a
openbabel,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.
User: angelruizmoreno
openbabel,Docker implementation of autodocking, openbabel, rdkit and lots of molecular dynamics utilities.
Organization: bio-grids
openbabel,small molecule processing scripts
Organization: bmrb-io
openbabel,:atom: Molecular viewer [Work in progress]
User: duboviy
openbabel,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.
User: dulaanr97
Home Page: https://github.com/dulaanr97/dok2any
openbabel,Step to reproduce the OpenBabel PDBQT tree error resulting in re-docking failure.
User: gkxiao
openbabel,Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
User: hmcezar
Home Page: https://hmcezar.github.io/clusttraj/
openbabel,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.
User: jeffrichardchemistry
openbabel,This repository contains Jonathan et al.'s AoL (Assurance of Learning) Project for SCIE6062001 - Computational Biology Course.
User: jonathanfernandi
openbabel,Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
User: nbehrnd
openbabel,Framework to build chemistry logfile data repository and access it through web
User: nitish6174
openbabel,Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
Organization: pharmai
Home Page: http://plip.biotec.tu-dresden.de
openbabel,Test task for the position of data analyst in the BIOCAD Corporation
User: ruslankhabirov
openbabel,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.
User: shubhamkrpandey19
openbabel,Command line recipes for the working chemoinformatician
User: unixjunkie
openbabel,A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
User: vegetablejuiceftw
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