Alternatives and similar repositories for vabene

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

• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆17Updated 8 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆21Updated last month
• volkamerlab / plipify
  ☆16Updated 2 years ago
• victor-gil-sepulveda / pyRMSD
  pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…
  ☆26Updated 4 years ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆18Updated 10 years ago
• ur-whitelab / peptide-dashboard
  Web cards/apps describing peptides
  ☆28Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• rdkit / OCEAN
  OCEAN - Optimized Cross rEActivity estimatioN
  ☆11Updated 5 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• hutchisonlab / molecular-entropies
  Data and analysis scripts for understanding molecular entropies, including conformer flexibility
  ☆11Updated 4 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆15Updated last year
• dkoes / shapedb
  ☆16Updated 6 years ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆20Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated 2 weeks ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆10Updated 8 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 3 years ago
• msmbuilder / msmexplorer
  Data visualizations for biomolecular dynamics
  ☆18Updated 6 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated last year