Alternatives and similar repositories for cheminformatics:

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

• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 5 months ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆19Updated 2 months ago
• haddocking / fcc
  Fraction of Common Contacts Clustering Algorithm for Protein Structures
  ☆26Updated 3 years ago
• FatimaNoor74 / VirtuDockDL
  ☆16Updated 6 months ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆18Updated 8 months ago
• mabdelmaksoud53 / Colab_NAMD_Suite
  Welcome to Colab_NAMD_suit, your gateway to running MD simulations!
  ☆14Updated 9 months ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆14Updated 11 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• harry-maan / gmx_qk
  ☆21Updated 3 months ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆20Updated 7 months ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆25Updated last month
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆65Updated 6 months ago
• docking-org / pydock3
  Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
  ☆14Updated last week
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆43Updated last month
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 2 weeks ago
• purnawanpp / Docking-4ieh
  Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3
  ☆27Updated 7 months ago
• ullahsamee / PyMOLfold
  Plugin for folding sequences directly in PyMOL
  ☆27Updated 3 months ago
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆22Updated 3 months ago
• czodrowskilab / VSFlow
  ☆85Updated last month
• oxpig / MolSnapper
  ☆23Updated 4 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 9 months ago
• ELELAB / pyinteraph2
  development repository for PyInteraph2
  ☆22Updated last week
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆18Updated last year