Alternatives and similar repositories for scripts

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

• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 6 months ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• oxpig / MolSnapper
  ☆52Updated 6 months ago
• jaimergp / autodocktools-prepare-py3k
  Python 3 fork for the preparation scripts contained in AutoDockTools
  ☆20Updated 4 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated 2 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last month
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆28Updated 2 years ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 4 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• karanicolaslab / vscreenml
  This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…
  ☆23Updated 5 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• DS3Lab / RosENet
  ☆37Updated 4 years ago
• aivant / ShapeLinker
  ☆24Updated last year
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• hnlab / BindingNet
  ☆25Updated last year
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago