Alternatives and similar repositories for torsional-strain

Users that are interested in torsional-strain are comparing it to the libraries listed below

• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 9 months ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆18Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆27Updated last week
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• otayfuroglu / deepQM
  ☆28Updated 4 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last year
• RPirie96 / RGMolSA
  ☆35Updated last year
• choderalab / qmlify
  ☆44Updated 3 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆50Updated 4 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last month
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆46Updated 4 years ago
• kienerj / molecule-slide-generator
  Generate images of molecules and their properties for use in presentations and reports
  ☆43Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 4 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 3 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆40Updated last year
• CBDD / pyMDmix
  ☆12Updated 2 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago