Alternatives and similar repositories for apnet

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

• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆25Updated 3 years ago
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆50Updated 3 months ago
• iribirii / smiles2svg
  ☆29Updated 2 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated 3 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 4 years ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆58Updated this week
• mme-ucl / MFI
  ☆13Updated 6 months ago
• ParImmune / SINAPs
  ☆18Updated 4 years ago
• prescient-design / StrainRelief
  ☆30Updated 2 weeks ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆22Updated 4 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆47Updated 4 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last week
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• Shualdon / QupKake
  ☆36Updated last year
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆25Updated last month
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• choderalab / qmlify
  ☆44Updated 3 years ago
• drazen-petrov / SMArt
  ☆31Updated this week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• GoMartini3-tools / Native-contacts-determination-from-MD
  We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…
  ☆16Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated 2 years ago
• openmm / openmm_workshops
  ☆42Updated last year
• JingHuangLab / openmm_deepmd_plugin
  ☆24Updated 7 months ago