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
  ☆167Updated 7 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆184Updated last month
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆212Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆155Updated 2 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated 2 weeks ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆182Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆222Updated last week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆170Updated this week
• 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…
  ☆188Updated 2 weeks ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 9 months ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆229Updated 3 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆207Updated 2 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆111Updated 3 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆92Updated 3 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆141Updated 3 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated this week
• molecularinformatics / Computational-ADME
  ☆82Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆138Updated 2 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆102Updated 5 years ago
• connorcoley / scscore
  ☆95Updated 4 years ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆137Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆107Updated this week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 2 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆131Updated last month
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆87Updated 2 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆129Updated 2 weeks ago