Alternatives and similar repositories for theia:

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

• VirtualFlow / VFU
  Streamlined version of VirtualFlow combining both VFVS and VFLP
  ☆18Updated last year
• czodrowskilab / VSFlow
  ☆85Updated last month
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 2 weeks ago
• hesther / enzymemap
  Python package to atom map, correct and suggest enzymatic reactions
  ☆36Updated 11 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆57Updated this week
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆43Updated last month
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 5 months ago
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆55Updated 3 weeks ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆16Updated this week
• healx / lig3dlens
  ☆51Updated last month
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆29Updated 10 months ago
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆24Updated last month
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆19Updated 2 months ago
• iwatobipen / chemo_info
  ☆32Updated 4 years ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆54Updated 2 months ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆68Updated 7 months ago
• jku-vds-lab / cime
  cime public repository
  ☆33Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• molecularinformatics / roshambo
  ☆75Updated 7 months ago
• AstraZeneca / peptide-tools
  Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.
  ☆33Updated 3 weeks ago
• knu-lcbc / MolForge
  ☆22Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆32Updated 2 weeks ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• pnnl / darkchem
  ☆32Updated 3 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆25Updated 3 years ago