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
  ☆17Updated last year
• BTheDragonMaster / pikachu
  Python-based Informatics Kit for Analysing Chemical Units
  ☆68Updated 8 months ago
• hesther / enzymemap
  Python package to atom map, correct and suggest enzymatic reactions
  ☆35Updated 10 months ago
• czodrowskilab / VSFlow
  ☆86Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆50Updated 2 weeks ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆27Updated 3 weeks ago
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆24Updated this week
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆68Updated 5 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 4 months 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…
  ☆48Updated last month
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆40Updated last week
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated this week
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆68Updated 2 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆43Updated this week
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆59Updated 4 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 10 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆15Updated this week
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 5 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆54Updated this week
• pnnl / darkchem
  ☆32Updated 2 months ago
• jku-vds-lab / cime
  cime public repository
  ☆33Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆83Updated 5 months ago
• samgoldman97 / enzyme-datasets
  Enzyme datasets used to benchmark enzyme-substrate promiscuity models
  ☆32Updated 3 years ago
• healx / lig3dlens
  ☆51Updated last week
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆17Updated 7 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…
  ☆51Updated last month
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• reymond-group / OpenNMT-py
  ☆14Updated 2 months ago