Topic: "openbabel"
pharmai/plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to đź“ť Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
Language: Python - Size: 8.98 MB - Last synced at: 15 days ago - Pushed at: about 2 months ago - Stars: 525 - Forks: 116
oddt/oddt
Open Drug Discovery Toolkit
Language: Python - Size: 45.8 MB - Last synced at: 22 days ago - Pushed at: over 2 years ago - Stars: 438 - Forks: 122
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.
Language: Jupyter Notebook - Size: 30.8 MB - Last synced at: 6 months ago - Pushed at: over 1 year ago - Stars: 260 - Forks: 67
Steinbeck-Lab/cheminformatics-microservice
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Language: JavaScript - Size: 18.2 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 40 - Forks: 5
inpacdb/POAP
Parallelized Open Babel & Autodock suite Pipeline
Size: 1.33 MB - Last synced at: over 1 year ago - Pushed at: about 7 years ago - Stars: 21 - Forks: 9
hmcezar/clusttraj
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
Language: Python - Size: 6.43 MB - Last synced at: 4 days ago - Pushed at: about 1 month ago - Stars: 20 - Forks: 4
duboviy/pymolecule
:atom: Molecular viewer [Work in progress]
Language: Python - Size: 41 KB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 9 - Forks: 3
UnixJunkie/chemoinfo_recipes
Command line recipes for the working chemoinformatician
Size: 33.2 KB - Last synced at: 2 months ago - Pushed at: about 3 years ago - Stars: 7 - Forks: 0
PeaWagon/Kaplan
Conformer searching package.
Language: TeX - Size: 8.45 MB - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 6 - Forks: 4
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.
Language: Python - Size: 88.3 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 5 - Forks: 0
vegetablejuiceftw/coronavirus-begone
A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
Language: Jupyter Notebook - Size: 1.29 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 4 - Forks: 0
nitish6174/openchemvault
Framework to build chemistry logfile data repository and access it through web
Language: Python - Size: 264 KB - Last synced at: 9 days ago - Pushed at: over 7 years ago - Stars: 4 - Forks: 6
nbehrnd/datawarrior_saturate_Murcko_scaffolds
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
Language: Python - Size: 9.22 MB - Last synced at: about 2 months ago - Pushed at: 4 months ago - Stars: 2 - Forks: 0
dulaanr97/dok2any
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.
Language: Python - Size: 53.7 KB - Last synced at: about 1 month ago - Pushed at: 10 months ago - Stars: 1 - Forks: 0
angelj-a/openbabel-docker-alpine
OpenBabel 2.4.1 for docker alpine
Language: Dockerfile - Size: 1.95 KB - Last synced at: about 2 years ago - Pushed at: almost 6 years ago - Stars: 1 - Forks: 1
bioinformatica-iib/quimioinformatica
Curso corto -- Quimioinformática en Python (IIB-UNSAM)
Size: 186 MB - Last synced at: about 20 hours ago - Pushed at: about 21 hours ago - Stars: 0 - Forks: 0
bio-grids/autodocking-utils
Docker implementation of autodocking, openbabel, rdkit and lots of molecular dynamics utilities.
Language: Dockerfile - Size: 6.66 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
BryTheGuy/GCMSpyDFT
Python library to transform a GCMS output file into a DFT input file.
Language: Python - Size: 56.6 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
bmrb-io/smolscripts
small molecule processing scripts
Language: Python - Size: 552 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
nbehrnd/RegioSQM Fork of jensengroup/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.
Language: Python - Size: 9.78 MB - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
allbegray/mol-converter
molecule file format converter using openbabel, slurm
Language: Python - Size: 10.7 KB - Last synced at: about 1 year ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0
gkxiao/openbabel_2433
Step to reproduce the OpenBabel PDBQT tree error resulting in re-docking failure.
Size: 267 KB - Last synced at: almost 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0
