Alternatives and similar repositories for PyRMD

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

• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 5 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆87Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated 2 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆69Updated last month
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆73Updated last week
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 3 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆119Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆124Updated 3 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆46Updated 4 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• czodrowskilab / VSFlow
  ☆91Updated 4 months ago
• molecularinformatics / roshambo
  ☆80Updated 10 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆135Updated last week
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆48Updated last week
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆85Updated last year
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆25Updated this week
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆54Updated 3 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 3 months ago
• DrugBud-Suite / CADD_Vault
  ☆51Updated 3 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆54Updated 3 weeks ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆31Updated 2 weeks ago