Alternatives and similar repositories for dimorphite_dl

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

• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆90Updated 2 weeks ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆61Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆62Updated last week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 7 months ago
• molecularinformatics / roshambo
  ☆84Updated last year
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 5 months ago
• PatWalters / TS
  Thompson Sampling
  ☆74Updated 3 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆53Updated 5 months ago
• molecularinformatics / Computational-ADME
  ☆91Updated last year
• 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.
  ☆50Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 5 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆70Updated 7 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last month
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆46Updated 2 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆112Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆66Updated 4 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆128Updated this week
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆97Updated last week
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆83Updated last month
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆86Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆70Updated 4 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆51Updated 3 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆87Updated 3 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆124Updated 2 months ago