Alternatives and similar repositories for coconut:

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

• czodrowskilab / VSFlow
  ☆85Updated last month
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆59Updated 3 weeks ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated 2 weeks ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆39Updated 2 weeks ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 6 months ago
• FelixBaensch / MORTAR
  MOlecule fRagmenTAtion fRamework
  ☆20Updated last week
• iriziotis / Uniprot-PDB-mapper
  Quick mapping of Uniprot sequences to PDB structures
  ☆28Updated 3 weeks ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 3 weeks ago
• hesther / enzymemap
  Python package to atom map, correct and suggest enzymatic reactions
  ☆37Updated last year
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 4 months ago
• rochoa85 / PepFun
  Bioinformatics and Cheminformatics protocols for peptide analysis
  ☆41Updated 2 years ago
• vktrannguyen / MLSF-protocol
  ☆38Updated last year
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆68Updated 7 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆62Updated 3 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆68Updated 2 weeks ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆33Updated 2 months ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated last month
• ullahsamee / PyMOLfold
  Plugin for folding sequences directly in PyMOL
  ☆27Updated 4 months ago
• tiwarylab / GrASP
  Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
  ☆50Updated 3 weeks ago
• oxpig / MolSnapper
  ☆26Updated 5 months ago
• paulshamrat / ColabMDA
  User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
  ☆12Updated 4 months ago
• guyuehuo / opendock
  ☆46Updated 4 months ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆25Updated 3 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆31Updated last month
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆21Updated 8 months ago
• MolecularAI / PepINVENT
  ☆21Updated last month
• rochoa85 / PepFun2
  PepFun 2.0: improved protocols for the analysis of natural and modified peptides
  ☆22Updated last year
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆31Updated last month