Alternatives and similar repositories for dimorphite_dl:

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

• 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.
  ☆46Updated this week
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆26Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 6 months ago
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆31Updated last year
• healx / lig3dlens
  ☆51Updated last month
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆36Updated 8 months ago
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆56Updated this week
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆17Updated 2 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 7 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆52Updated 2 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• Shualdon / QupKake
  ☆26Updated 9 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last month
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 11 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆48Updated last year
• otayfuroglu / deepQM
  ☆27Updated 9 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆32Updated 2 weeks ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆28Updated 2 years ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆35Updated last year