Alternatives and similar repositories for BondPack

Users that are interested in BondPack are comparing it to the libraries listed below

• iwatobipen / chemo_info
  ☆32Updated 8 months ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated last month
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆62Updated 3 years ago
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆30Updated 11 months ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆18Updated 6 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated last week
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆55Updated 2 months ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆45Updated last month
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 8 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 6 years ago
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 7 years ago
• dwhswenson / contact_map
  Contact map analysis for biomolecules; based on MDTraj
  ☆47Updated last year
• BeckResearchLab / PyMolSAR
  A Python toolkit to compute molecular features and predict activities and properties of small molecules
  ☆21Updated 3 years ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆34Updated last week
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 7 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆63Updated last week
• porekhov / CG_probeMD
  a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
  ☆12Updated 3 weeks ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆36Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 5 years ago
• UnixJunkie / smi2sdf3d
  3D diverse conformers generation using rdkit
  ☆23Updated 3 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆30Updated 4 years ago
• jku-vds-lab / cime
  cime public repository
  ☆33Updated 2 years ago
• CBDD / pyMDmix
  ☆14Updated 5 months ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated 2 years ago