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
  ☆92Updated last month
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆62Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆63Updated last month
• PatWalters / TS
  Thompson Sampling
  ☆74Updated 4 months ago
• molecularinformatics / roshambo
  ☆85Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆46Updated 3 months ago
• 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 8 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• DrugBud-Suite / CADD_Vault
  ☆54Updated 5 months ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆92Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 5 months ago
• 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 5 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆70Updated 8 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 11 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last week
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆87Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆69Updated 5 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆113Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆98Updated this week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆53Updated 4 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆64Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 2 weeks ago