Alternatives and similar repositories for FMOkit

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

• ohuelab / PairMap
  PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…
  ☆12Updated 3 months ago
• AngelRuizMoreno / ConcensusPharmacophore
  Consensus pharmacophore for Drug Design
  ☆11Updated last week
• Acellera / quantumbind_rbfe
  Input files and binding free energy values from our benchmark with QuantumBind-RBFE
  ☆14Updated 4 months ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆18Updated last week
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆26Updated this week
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆12Updated 5 months ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• chuiyang / atom-based_uncertainty_model
  ☆12Updated 10 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 5 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated last year
• molML / traversing_chem_space
  ☆25Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• prescient-design / StrainRelief
  ☆20Updated 3 weeks ago
• slab-it / FRATTVAE
  ☆14Updated 3 weeks ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 8 months ago
• AnyoLabs / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆16Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last month
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆30Updated last week
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• sekijima-lab / DiffInt
  ☆17Updated 3 months ago
• jeffrichardchemistry / molbokeh
  A new python package to visualize molecules in dots hover
  ☆13Updated last year
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆18Updated 11 months ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆17Updated 5 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated 2 months ago
• Shualdon / QupKake
  ☆31Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆37Updated 6 months ago