Alternatives and similar repositories for DESMILES

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

• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated 3 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 3 years ago
• julie-forman-kay-lab / IDPConformerGenerator
  Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
  ☆29Updated 3 weeks ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated 3 months ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated 2 years ago
• susanhleung / SuCOS
  ☆21Updated 6 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated 2 weeks ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 5 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• CSB-KaracaLab / prot-on
  This repo contains the collection of codes to find designer interfacial mutations
  ☆17Updated 2 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 5 years ago
• czodrowskilab / Multiprotic-pKa-Processing
  ☆14Updated 3 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• drewnutt / open_combind
  Open-source docking pipeline leveraging pairwise statistics
  ☆15Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆46Updated 3 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• shunsakuraba / fepsuite
  Software package for FEP
  ☆22Updated last week
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago