Alternatives and similar repositories for Auto3D_pkg:

Users that are interested in Auto3D_pkg are comparing it to the libraries listed below

• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆163Updated 6 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆183Updated 3 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated last month
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆164Updated last week
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆209Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 8 months ago
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆186Updated 2 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆173Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆216Updated last month
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆145Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆136Updated 2 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated 2 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆113Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆109Updated 2 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• oxpig / DeLinker
  ☆121Updated 2 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆140Updated 2 months ago
• molecularinformatics / Computational-ADME
  ☆79Updated last year
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆102Updated 3 months ago
• molecularinformatics / roshambo
  ☆71Updated 5 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆91Updated 3 months ago
• connorcoley / scscore
  ☆95Updated 4 years ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆137Updated last month
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 4 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆87Updated last year
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆225Updated 3 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆102Updated 5 years ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆221Updated last month