Alternatives and similar repositories for CDPKit

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

• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated last month
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆102Updated 2 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆47Updated last month
• molecularinformatics / roshambo
  ☆88Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆116Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆108Updated last week
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆53Updated 3 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆43Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆76Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆79Updated 6 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆73Updated this week
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆66Updated last month
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆71Updated 4 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆65Updated 2 years ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆79Updated this week
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆104Updated 3 weeks ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆117Updated last month
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆139Updated 3 weeks ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆79Updated 2 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆128Updated this week
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆53Updated 6 months ago